Compound Detail

CHEMBL11635

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COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL11635
Phase	Preclinical
Structure Type	MOL
InChI Key	VPHSVCWZXWNVFF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.3

MW (Da)

0.64

ALogP

HBA

HBD

81.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.2

IC50 1 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	9.2	9.2	0.6	1
Adenosine receptor A1 CHEMBL4975	IC50	8.82	8.82	1.5	1
Adenosine receptor A2b CHEMBL255	Ki	6.41	6.41	394.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	0.631	nM	9.2	Evaluated for binding affinity against Adenosine A1 receptor	1542091
Adenosine receptor A1	IC50	=	1.5	nM	8.82	Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy...	2991519
Adenosine receptor A2b	Ki	=	394.0	nM	6.41	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951
Adenosine receptor A2b	Ki	=	394.0	nM	6.41	Antagonist activity against human adenosine A2B receptor	20537438

PubMed	DOI	Target Context	# Activities
2991519	10.1021/jm00146a016	Adenosine receptor A1	1
2991519	10.1021/jm00146a016	Bos taurus	1
12014951	10.1021/jm0104318	Adenosine receptor A2b	1
1542091	10.1021/jm00082a003	Adenosine receptor A1	1
20537438	10.1016/j.ejmech.2010.04.039	Adenosine receptor A2b	1

Data from ChEMBL 36 via Core Engine