Compound Detail

CHEMBL4168980

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COc1ccccc1CNc1nc(N)c2nc(-c3ccc(C)o3)sc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4168980
Phase	Preclinical
Structure Type	MOL
InChI Key	IAFSTXHYDXRWLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

3.86

ALogP

HBA

HBD

99.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.7

IC50 1 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	7.7	7.7	20.0	1
Adenosine receptor A1 CHEMBL226	Ki	7.54	7.54	29.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.85	6.85	141.0	1
Adenosine receptor A2b CHEMBL255	IC50	6.41	6.41	389.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	20.0	nM	7.7	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ...	29909340
Adenosine receptor A1	Ki	=	29.0	nM	7.54	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	29909340
Adenosine receptor A3	Ki	=	141.0	nM	6.85	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ...	29909340
Adenosine receptor A2b	IC50	=	389.0	nM	6.41	Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells ...	29909340

PubMed	DOI	Target Context	# Activities
29909340	10.1016/j.ejmech.2018.06.020	Adenosine receptor A2a	1
29909340	10.1016/j.ejmech.2018.06.020	Adenosine receptor A3	1
29909340	10.1016/j.ejmech.2018.06.020	Adenosine receptor A2b	1
29909340	10.1016/j.ejmech.2018.06.020	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine