Compound Detail

CHEMBL24444

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C#CCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL24444
Phase	Preclinical
Structure Type	MOL
InChI Key	MUSTVNJHZLJTNU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

260.3

MW (Da)

0.19

ALogP

HBA

HBD

61.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.55

Ki 2 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL2605	Ki	5.55	5.55	2800.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.51	5.51	3100.0	1
Unchecked CHEMBL612545	IC50	4.55	4.3933	28000.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	2800.0	nM	5.55	Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation...	3806581
Adenosine receptor A1	Ki	=	3100.0	nM	5.51	Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep...	3806581
Unchecked	IC50	=	28000.0	nM	4.55	Inhibition of phosphodiesterase (peak-1) isolated from pig coronary artery asses...	177782
Unchecked	IC50	=	36000.0	nM	4.44	Inhibition of phosphodiesterase (peak-1) isolated from pig coronary artery asses...	177782
Unchecked	IC50	=	65000.0	nM	4.19	Inhibition of phosphodiesterase (peak-2) isolated from pig coronary artery asses...	177782

PubMed	DOI	Target Context	# Activities
177782	10.1021/jm00226a010	Unchecked	3
3806581	10.1021/jm00157a035	Adenosine receptor A1	1
3806581	10.1021/jm00157a035	Adenosine receptor A2a	1
3806581	10.1021/jm00157a035	Unchecked	1

Data from ChEMBL 36 via Core Engine