Compound Detail

CHEMBL24049

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C#CCn1cnc2c1c(=O)n(C)c(=O)n2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL24049
Phase	Preclinical
Structure Type	MOL
InChI Key	DKHAOCKWCMAXNV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

218.2

MW (Da)

-0.93

ALogP

HBA

HBD

61.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas.

Ki 3 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL2605	Ki	5.39	5.39	4100.0	1
Adenosine receptor A2b CHEMBL255	Ki	5.02	5.02	9460.0	1
Adenosine receptor A1 CHEMBL318	Ki	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	4100.0	nM	5.39	Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation...	3806581
Adenosine receptor A2b	Ki	=	9460.0	nM	5.02	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951
Adenosine receptor A1	Ki	=	12000.0	nM	4.92	Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep...	3806581

PubMed	DOI	Target Context	# Activities
27487568	10.1016/j.ejmech.2016.07.024	NON-PROTEIN TARGET	5
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
27487568	10.1016/j.ejmech.2016.07.024	Escherichia coli	1
27487568	10.1016/j.ejmech.2016.07.024	Bacillus cereus	1
27487568	10.1016/j.ejmech.2016.07.024	Pseudomonas aeruginosa	1
27487568	10.1016/j.ejmech.2016.07.024	Staphylococcus aureus	1

Data from ChEMBL 36 via Core Engine