Compound Detail

CHEMBL51192

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CCC(O)(C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL51192
Phase	Preclinical
Structure Type	MOL
InChI Key	NPLLJKJORHIIMF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.4

MW (Da)

2.65

ALogP

HBA

HBD

89.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.89

IC50 2 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	7.89	7.89	13.0	1
Adenosine receptor A1 CHEMBL226	Ki	7.54	7.54	29.0	1
Adenosine receptor A2b CHEMBL255	IC50	6.85	6.85	140.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.48	6.48	330.0	1
Adenosine receptor A2b CHEMBL2592	IC50	6.27	6.27	540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	13.0	nM	7.89	Binding Affinity towards Adenosine A2A receptor expressed in HEK293 cells versus...	11170626
Adenosine receptor A1	Ki	=	29.0	nM	7.54	Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus ...	11170626
Adenosine receptor A2b	IC50	=	140.0	nM	6.85	Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expr...	11170626
Adenosine receptor A3	Ki	=	330.0	nM	6.48	Binding affinity towards adenosine A3 receptor expressed in HEK293 cells versus ...	11170626
Adenosine receptor A2b	IC50	=	540.0	nM	6.27	Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose produc...	11170626

PubMed	DOI	Target Context	# Activities
11170626	10.1021/jm990499b	Adenosine receptor A2b	2
11170626	10.1021/jm990499b	Adenosine receptor A1	1
11170626	10.1021/jm990499b	Adenosine receptor A2a	1
11170626	10.1021/jm990499b	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine