Compound Detail

CHEMBL2070157

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CCS(=O)(=O)c1ccc2[nH]c(-c3ccnc(-c4ccccc4)c3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2070157
Phase	Preclinical
Structure Type	MOL
InChI Key	WYLTXXROXQGYPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

4.09

ALogP

HBA

HBD

75.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuropeptide Y receptor type 5 CHEMBL3802	IC50	9.51	9.51	0.3	1
Cytochrome P450 1A2 CHEMBL3356	IC50	5.47	5.47	3400.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.06	5.06	8700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuropeptide Y receptor type 5	IC50	=	0.31	nM	9.51	Displacement of [125I]PYY from mouse NPY Y5 receptor	22853998
Cytochrome P450 1A2	IC50	=	3400.0	nM	5.47	Inhibition of CYP1A2	22853998
Cytochrome P450 3A4	IC50	=	8700.0	nM	5.06	Inhibition of CYP3A4	22853998

PubMed	DOI	Target Context	# Activities
22853998	10.1016/j.bmcl.2012.07.020	Cytochrome P450 3A4	1
22853998	10.1016/j.bmcl.2012.07.020	Cytochrome P450 2D6	1
22853998	10.1016/j.bmcl.2012.07.020	Cytochrome P450 2C9	1
22853998	10.1016/j.bmcl.2012.07.020	Cytochrome P450 2C19	1
22853998	10.1016/j.bmcl.2012.07.020	Cytochrome P450 1A2	1
22853998	10.1016/j.bmcl.2012.07.020	Neuropeptide Y receptor type 5	1
22853998	10.1016/j.bmcl.2012.07.020	No relevant target	1

Data from ChEMBL 36 via Core Engine