Compound Detail

CHEMBL89939

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CCCn1c(=O)c2nc(CNC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL89939
Phase	Preclinical
Structure Type	MOL
InChI Key	VDVSSKIIVMPSPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.5

MW (Da)

1.29

ALogP

HBA

HBD

135.9

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 9.16

IC50 2 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	Kd	9.16	9.095	0.7	2
Adenosine A2 receptor CHEMBL2094117	Kd	7.4	7.4	40.0	1
Adenosine receptor A1 CHEMBL226	IC50	4.85	4.85	14000.0	1
Adenosine A2 receptor CHEMBL2094117	IC50	4.35	4.35	45000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Kd	=	0.69	nM	9.16	Specific binding of [3H]CPX to the A1-adenosine receptor	8064798
Adenosine receptor A1	Kd	=	0.94	nM	9.03	Binding affinity against [3H]- CPX binding (post-Xanthine)	8064798
Adenosine A2 receptor	Kd	=	40.0	nM	7.4	Binding of [3H]NECA to A2 adenosine receptor (post-Xanthine)	8064798
Adenosine receptor A1	IC50	=	14000.0	nM	4.85	Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 M...	8064798
Adenosine A2 receptor	IC50	=	45000.0	nM	4.35	Inhibition of [3H]NECA binding to A2 adenosine receptor of PC12 cell membranes	8064798

PubMed	DOI	Target Context	# Activities
8064798	10.1021/jm00043a010	Adenosine receptor A1	5
8064798	10.1021/jm00043a010	Adenosine A2 receptor	3

Data from ChEMBL 36 via Core Engine