Compound Detail

CHEMBL5186062

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Cn1nc(NC(=O)c2ccccc2)c2cc(Nc3ccccc3)ncc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5186062
Phase	Preclinical
Structure Type	MOL
InChI Key	YLOYXGAZLBJFMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

3.96

ALogP

HBA

HBD

71.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.3

Kd 2 meas. best 6.77

Ki 1 meas. best 6.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	IC50	8.3	8.3	5.0	1
Adenosine receptor A3 CHEMBL256	IC50	8.17	8.17	6.8	1
Adenosine receptor A3 CHEMBL256	Kd	6.77	6.77	169.8	1
Adenosine receptor A3 CHEMBL256	Ki	6.63	6.63	234.4	1
Adenosine receptor A1 CHEMBL226	Kd	6.07	6.07	851.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	IC50	=	5.012	nM	8.3	Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ...	36173355
Adenosine receptor A3	IC50	=	6.761	nM	8.17	Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce...	36173355
Adenosine receptor A3	Kd	=	169.82	nM	6.77	Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells...	36173355
Adenosine receptor A3	Ki	=	234.42	nM	6.63	Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass...	36173355
Adenosine receptor A1	Kd	=	851.14	nM	6.07	Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB...	36173355

PubMed	DOI	Target Context	# Activities
36173355	10.1021/acs.jmedchem.2c01123	Adenosine receptor A3	8
36173355	10.1021/acs.jmedchem.2c01123	Adenosine receptor A1	8

Data from ChEMBL 36 via Core Engine