Compound Detail

CHEMBL22815

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O=C(O)c1ccccc1Nc1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL22815
Phase	Preclinical
Structure Type	MOL
InChI Key	OVMWPVYEBVFZHM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

247.7

MW (Da)

3.78

ALogP

HBA

HBD

49.3

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.82

EC50 1 meas. best 6.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member C3 CHEMBL4681	IC50	6.82	6.82	150.0	1
Aldo-keto reductase family 1 member C2 CHEMBL5847	IC50	6.82	6.82	150.0	1
Taste receptor type 2 member 14 CHEMBL3309105	EC50	6.02	6.02	950.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member C3	IC50	=	150.0	nM	6.82	Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetr...	22263837
Aldo-keto reductase family 1 member C2	IC50	=	150.0	nM	6.82	Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetr...	22263837
Taste receptor type 2 member 14	EC50	=	950.0	nM	6.02	Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 a...	36847646

PubMed	DOI	Target Context	# Activities
36847646	10.1021/acs.jmedchem.2c01997	Taste receptor type 2 member 14	2
8487264	10.1021/jm00061a019	No relevant target	1
8487264	10.1021/jm00061a019	H4	1
22263837	10.1021/jm201547v	Aldo-keto reductase family 1 member C3	1
22263837	10.1021/jm201547v	Aldo-keto reductase family 1 member C2	1
22263837	10.1021/jm201547v	Unchecked	1
33152241	10.1021/acs.jmedchem.0c01282	Unchecked	1

Data from ChEMBL 36 via Core Engine