Harmol

Representations & DB's id
ChEBI:	None
ChEMBL:	CHEMBL486817
PubChem:	68094
IUPAC:	1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one
Standard InChI:	InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3
Standard InChI Key:	LBBJNGFCXDOYMQ-UHFFFAOYSA-N
SMILES:	O=c1ccc2c(c1)[nH]c1c2cc[nH]c1C

Molecular propeties
AlogP:	2.32
Hydrogen bonds acceptors:	1
Hydrogen bonds donors:	2
Rotatable bonds:	0
Number of rings:	3
Molecular Weight:	198.08
Topological polar surface area:	41.1
Number of aromatic rings:	3
Fsp3:	0.083
Number of carbons:	12

Plant sources

Part of plant	Plant name	Ref.
Plant	Peganum harmala

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID
Ki	65000 nM	Cytochrome P450 2D6	P10635
Potency	7.9 nM	Prelamin-A/C	P02545
Potency	31622.8 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	35481.3 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	28183.8 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	8912.5 nM	Histone-lysine N-methyltransferase MLL	Q03164
Potency	25118.9 nM	Cytochrome P450 2C19	P33261
Potency	31622.8 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	31622.8 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	35481.3 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	39810.7 nM	Alpha-galactosidase A	P06280
Potency	44668.4 nM	Alpha-galactosidase A	P06280
Potency	31622.8 nM	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Q99714
Potency	25118.9 nM	Cellular tumor antigen p53	P04637
Potency	28183.8 nM	DNA polymerase beta	P06746
Potency	39810.7 nM	Cytochrome P450 3A4	P08684
Potency	15848.9 nM	Cytochrome P450 2D6	P10635
Potency	39810.7 nM	Cytochrome P450 3A4	P08684
Potency	15848.9 nM	Cytochrome P450 2C9	P11712
Potency	19952.6 nM	Beta-glucocerebrosidase	P04062
Potency	8199.5 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	5802.4 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	50118.7 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	5802.4 nM	ATPase family AAA domain-containing protein 5	Q96QE3
AC50	298 nM	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q63470
IC50	770 nM	Serine/threonine-protein kinase haspin	Q8TF76
Potency	29092.9 nM	Geminin	O75496
IC50	44910 nM	Rac GTPase-activating protein 1	Q9H0H5
AC50	23890 nM	DNA repair and recombination protein RAD54-like	Q92698
Potency	112201.8 nM	Transcriptional regulator ERG	P11308
Potency	44668.4 nM	Transcriptional regulator ERG	P11308
Potency	1584.9 nM	Glycoprotein hormones alpha chain	P01215

Harmol

Representations & DB's id

Molecular propeties

Plant sources

In vitro data