Compound Detail

CHEMBL379350

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CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL379350
Phase	Preclinical
Structure Type	MOL
InChI Key	JQYDECSZBZCKFQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

259.3

MW (Da)

2.84

ALogP

HBA

HBD

50.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 1 meas. best 4.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	4.74	4.74	18070.0	1

Parameter	Value	Units	Species
CL	120.23	mL.min-1.g-1	Homo sapiens
CL	150.0	uL.min-1.(10^6cells)-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	18070.0	nM	4.74	Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5...	21872365

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301361	ADMET	3
16793260	10.1016/j.bmcl.2006.06.007	U-87 MG	1
16793260	10.1016/j.bmcl.2006.06.007	B16	1
16793260	10.1016/j.bmcl.2006.06.007	HeLa	1
16793260	10.1016/j.bmcl.2006.06.007	DLD-1	1
16793260	10.1016/j.bmcl.2006.06.007	SiHa	1
16793260	10.1016/j.bmcl.2006.06.007	NIH3T3	1
16793260	10.1016/j.bmcl.2006.06.007	HUVEC	1
21872365	10.1016/j.ejmech.2011.07.017	Amine oxidase [flavin-containing] B	1
21872365	10.1016/j.ejmech.2011.07.017	Amine oxidase [flavin-containing] A	1
21872365	10.1016/j.ejmech.2011.07.017	Unchecked	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine