Compound Detail

CHEMBL125979

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COc1cccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125979
Phase	Preclinical
Structure Type	MOL
InChI Key	MDNFSVVHVIXDDI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.4

MW (Da)

3.10

ALogP

HBA

HBD

124.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.7

EC50 1 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	Ki	8.7	8.7	2.0	1
Adenosine receptor A2b CHEMBL255	EC50	7.47	7.47	34.0	1
Adenosine receptor A3 CHEMBL256	Ki	7.13	7.13	74.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.98	6.98	105.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	2.0	nM	8.7	Binding affinity against human adenosine A1 receptor expressed in CHO cells usin...	15239649
Adenosine receptor A2b	EC50	=	34.0	nM	7.47	Agonistic activity against human adenosine A2B receptor expressed in CHO cells	15239649
Adenosine receptor A3	Ki	=	74.0	nM	7.13	Binding affinity against human adenosine A3 receptor expressed on HEK293 cells u...	15239649
Adenosine receptor A2a	Ki	=	105.0	nM	6.98	Binding affinity against human adenosine A2A receptor expressed in HEK293 cells ...	15239649

PubMed	DOI	Target Context	# Activities
15239649	10.1021/jm049947s	Adenosine receptor A1	2
15239649	10.1021/jm049947s	Adenosine receptor A2a	2
15239649	10.1021/jm049947s	Adenosine receptor A3	2
15239649	10.1021/jm049947s	Adenosine receptor A2b	2

Data from ChEMBL 36 via Core Engine