Loratadine

Representations & DB's id
ChEBI:	None
ChEMBL:	CHEMBL998
PubChem:	3957
IUPAC:	ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate
Standard InChI:	InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
Standard InChI Key:	JCCNYMKQOSZNPW-UHFFFAOYSA-N
SMILES:	CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1

Molecular propeties
AlogP:	4.89
Hydrogen bonds acceptors:	3
Hydrogen bonds donors:	0
Rotatable bonds:	1
Number of rings:	4
Molecular Weight:	382.14
Topological polar surface area:	42.4
Number of aromatic rings:	2
Fsp3:	0.364
Number of carbons:	23

Plant sources

Part of plant	Plant name	Ref.
Nigra	Sesamum indicum

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
IC50	173 nM	HERG	Q12809
IC50	169.82 nM	HERG	Q12809
Ki	414 nM	Histamine H1 receptor	P35367
IC50	135000 nM	Platelet activating factor receptor	P25105
IC50	290 nM	Histamine H1 receptor	P35367
Others	30 %	Cytochrome P450 3A4	P08684
Others	118.3 %	Sphingomyelin phosphodiesterase	P17405
Others	6 %	Canalicular multispecific organic anion transporter 1	Q92887
IC50	169.82 nM	HERG	Q12809
Others	51.8 %	Solute carrier family 22 member 1	O15245
IC50	173.78 nM	HERG	Q12809
Potency	31622.8 nM	Prelamin-A/C	P02545
Potency	22387.2 nM	Prelamin-A/C	P02545
Potency	11220.2 nM	Prelamin-A/C	P02545
Potency	100000 nM	Ras-related protein Rab-9A	P51151
Potency	31622.8 nM	Survival motor neuron protein	Q16637
Potency	11220.2 nM	Survival motor neuron protein	Q16637
Potency	39810.7 nM	Thyroid stimulating hormone receptor	P16473
Potency	19952.6 nM	Thyroid stimulating hormone receptor	P16473
Potency	398.1 nM	Cytochrome P450 2C19	P33261
Potency	25118.9 nM	Microtubule-associated protein tau	P10636
Potency	12589.3 nM	Cytochrome P450 2C19	P33261
Potency	12589.3 nM	Microtubule-associated protein tau	P10636
Potency	10000 nM	Microtubule-associated protein tau	P10636
Potency	28183.8 nM	Microtubule-associated protein tau	P10636
Potency	35481.3 nM	Microtubule-associated protein tau	P10636
Potency	15848.9 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	42561.5 nM	Peripheral myelin protein 22	Q01453
Potency	15848.9 nM	Prelamin-A/C	P02545
Potency	25118.9 nM	Arachidonate 15-lipoxygenase	P16050
Potency	15848.9 nM	Hypoxia-inducible factor 1 alpha	Q16665
Potency	23280.9 nM	Serine/threonine-protein kinase mTOR	P42345
Potency	19952.6 nM	MAP kinase ERK2	P28482
Potency	39810.7 nM	Thyroid stimulating hormone receptor	P16473
Potency	12589.3 nM	Ubiquitin carboxyl-terminal hydrolase 2	O75604
Potency	19952.6 nM	Thyroid stimulating hormone receptor	P16473
Potency	58047.9 nM	Niemann-Pick C1 protein	O15118
Potency	28183.8 nM	Bloom syndrome protein	P54132
Potency	19952.6 nM	Thrombopoietin	P40225
Potency	31622.8 nM	Cellular tumor antigen p53	P04637
Potency	25118.9 nM	Cellular tumor antigen p53	P04637
Potency	28183.8 nM	Bloom syndrome protein	P54132
Potency	7943.3 nM	Neuropeptide S receptor	Q6W5P4
Potency	12589.3 nM	Neuropeptide S receptor	Q6W5P4
Potency	3981.1 nM	Neuropeptide S receptor	Q6W5P4
Potency	6309.6 nM	Cytochrome P450 3A4	P08684
Potency	31622.8 nM	Cytochrome P450 2D6	P10635
Potency	39.8 nM	Cytochrome P450 2C9	P11712
Potency	6309.6 nM	Cytochrome P450 3A4	P08684
Potency	15848.9 nM	Cytochrome P450 2C9	P11712
Potency	31622.8 nM	Geminin	O75496
Potency	19952.6 nM	Thrombopoietin	P40225
IC50	173.78 nM	HERG	Q12809
Potency	25918.5 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	8199.5 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	35481.3 nM	M-phase phosphoprotein 8	Q99549
Potency	56234.1 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	35481.3 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	50118.7 nM	Chromobox protein homolog 1	P83916
Potency	79432.8 nM	Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8
Potency	12589.3 nM	Arachidonate 15-lipoxygenase, type II	O15296
Potency	18348.9 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	20596.2 nM	Geminin	O75496
Potency	23109.3 nM	Geminin	O75496
Potency	5804.8 nM	Geminin	O75496
Potency	33498.3 nM	Geminin	O75496
Potency	50118.7 nM	Alpha-galactosidase A	P06280
Potency	31622.8 nM	Glutaminase kidney isoform, mitochondrial	O94925
Potency	326.4 nM	Geminin	O75496
Potency	29092.9 nM	Geminin	O75496
Potency	39810.7 nM	Ataxin-2	Q99700
Potency	14125.4 nM	Glucagon-like peptide 1 receptor	P43220
Others	28.1 %	Solute carrier organic anion transporter family member 2B1	O94956
Others	45 %	Solute carrier organic anion transporter family member 1B3	Q9NPD5
Others	43.2 %	Solute carrier organic anion transporter family member 1B1	Q9Y6L6
IC50	3070 nM	Bile acid receptor FXR	Q96RI1
Others	72.5 %	Bile acid receptor FXR	Q96RI1
EC50	3000 nM	Pregnane X receptor	O75469
Ki	311 nM	Histamine H1 receptor	P35367
IC50	4000 nM	Sodium-dependent neutral amino acid transporter B(0)AT2	Q9H2J7
Others	11 %	Anandamide amidohydrolase	O00519
IC50	2800 nM	Cytochrome P450 2C19	P33261
IC50	30000 nM	Cytochrome P450 3A4	P08684
IC50	30000 nM	Cytochrome P450 2C9	P11712
IC50	30000 nM	Cytochrome P450 1A2	P05177
Others	11.4 %	Cytochrome P450 2J2	P51589
Others	4 %	Cytochrome P450 2J2	P51589
IC50	2950 nM	Cytochrome P450 2C8	P10632
IC50	100 nM	Cytochrome P450 2D6	P10635
EC50	10000 nM	Pregnane X receptor	O75469
EC50	12600 nM	Pregnane X receptor	O75469
EC50	10000 nM	Pregnane X receptor	O75469

Loratadine

Representations & DB's id

Molecular propeties

Plant sources

In vitro data