Compound Detail

CHEMBL2036955

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O=c1[nH]c(=O)c2c(CCCC3CC3)cc(=O)oc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2036955
Phase	Preclinical
Structure Type	MOL
InChI Key	NFKAIVQHKVWFQF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

262.3

MW (Da)

0.90

ALogP

HBA

HBD

95.9

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	9.0	9.0	1.0	1
Hydroxycarboxylic acid receptor 2 CHEMBL4731	EC50	8.7	8.7	2.0	1
Hydroxycarboxylic acid receptor 2 CHEMBL3785	EC50	8.4	8.4	4.0	1
Hydroxycarboxylic acid receptor 3 CHEMBL4421	EC50	6.85	6.85	140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1.0	nM	9.0	Agonist activity at dog GPR109a	24900372
Hydroxycarboxylic acid receptor 2	EC50	=	2.0	nM	8.7	Agonist activity at rat GPR109a	24900372
Hydroxycarboxylic acid receptor 2	EC50	=	4.0	nM	8.4	Agonist activity at human recombinant GPR109a expressed in CHO cells assessed as...	24900372
Hydroxycarboxylic acid receptor 3	EC50	=	140.0	nM	6.85	Agonist activity at human GPR109b	24900372

PubMed	DOI	Target Context	# Activities
24900372	10.1021/ml200243g	Rattus norvegicus	4
24900372	10.1021/ml200243g	Hydroxycarboxylic acid receptor 2	3
24900372	10.1021/ml200243g	Mus musculus	2
24900372	10.1021/ml200243g	Hydroxycarboxylic acid receptor 3	1
24900372	10.1021/ml200243g	Unchecked	1
24900372	10.1021/ml200243g	Canis familiaris	1

Data from ChEMBL 36 via Core Engine