Compound Detail

CHEMBL24107

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CCn1c(=O)c2nc[nH]c2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL24107
Phase	Preclinical
Structure Type	MOL
InChI Key	KVSRUALMCYFLEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

194.2

MW (Da)

-0.56

ALogP

HBA

HBD

72.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 5.79

EC50 1 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	5.79	5.79	1620.0	1
Adenosine receptor A2a CHEMBL2605	Ki	5.3	5.3	5000.0	1
Adenosine receptor A1 CHEMBL2304404	Ki	5.01	5.01	9800.0	1
Adenosine receptor A2a CHEMBL302	Ki	5.01	5.01	9780.0	1
Adenosine receptor A2a CHEMBL251	EC50	4.82	4.82	15200.0	1
Adenosine receptor A1 CHEMBL318	Ki	4.82	4.75	15000.0	3
Adenosine A2 receptor CHEMBL2094117	Ki	4.64	4.64	23000.0	1
Phosphodiesterase 4 CHEMBL2093863	Ki	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	1620.0	nM	5.79	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951
Adenosine receptor A2a	Ki	=	5000.0	nM	5.3	Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation...	3806581
Adenosine receptor A1	Ki	=	9800.0	nM	5.01	Affinity against adenosine A1 receptor in the brain membranes by the displacemen...	1331453
Adenosine receptor A2a	Ki	=	9780.0	nM	5.01	Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.	12014951
Adenosine receptor A2a	EC50	=	15200.0	nM	4.82	Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c...	1331453
Adenosine receptor A1	Ki	=	15000.0	nM	4.82	Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [...	8230124
Adenosine receptor A1	Ki	=	15000.0	nM	4.82	Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep...	3806581
Adenosine A2 receptor	Ki	=	23000.0	nM	4.64	Binding affinity against Adenosine A2 receptor in rat striatal membranes using [...	8230124
Adenosine receptor A1	Ki	=	24700.0	nM	4.61	Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H...	12014951
Phosphodiesterase 4	Ki	=	25000.0	nM	4.6	Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle	1331453

PubMed	DOI	Target Context	# Activities
1331453	10.1021/jm00100a008	Adenosine receptor A1	2
8230124	10.1021/jm00074a015	Adenosine receptor A1	1
8230124	10.1021/jm00074a015	Adenosine A2 receptor	1
1331453	10.1021/jm00100a008	Adenosine receptor A2a	1
1331453	10.1021/jm00100a008	Unchecked	1
1331453	10.1021/jm00100a008	Phosphodiesterase 4	1
3806581	10.1021/jm00157a035	Adenosine receptor A1	1
3806581	10.1021/jm00157a035	Adenosine receptor A2a	1
3806581	10.1021/jm00157a035	Unchecked	1
12014951	10.1021/jm0104318	Adenosine receptor A2b	1
12014951	10.1021/jm0104318	Adenosine receptor A1	1
12014951	10.1021/jm0104318	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine