Compound Detail

CHEMBL5184828

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5184828
Phase	Preclinical
Structure Type	MOL
InChI Key	OWYCVIZROVDXGH-FUWISXPPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.0

MW (Da)

1.78

ALogP

HBA

HBD

143.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 4 meas. best 8.29

Kd 2 meas. best 7.02

Ki 2 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	EC50	8.29	8.29	5.1	1
Adenosine receptor A1 CHEMBL318	Kd	7.02	7.02	95.5	1
Adenosine receptor A1 CHEMBL318	Ki	6.9	6.9	125.9	1
Adenosine receptor A1 CHEMBL226	Kd	6.67	6.67	213.8	1
Adenosine receptor A1 CHEMBL226	Ki	6.49	6.49	323.6	1
Adenosine receptor A3 CHEMBL256	EC50	5.83	5.83	1479.1	1
Adenosine receptor A2a CHEMBL251	EC50	5.04	5.04	9120.1	1
Adenosine receptor A2b CHEMBL255	EC50	4.72	4.72	19054.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	EC50	=	5.129	nM	8.29	Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess...	36270633
Adenosine receptor A1	Kd	=	95.5	nM	7.02	Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres...	36270633
Adenosine receptor A1	Ki	=	125.89	nM	6.9	Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres...	36270633
Adenosine receptor A1	Kd	=	213.8	nM	6.67	Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr...	36270633
Adenosine receptor A1	Ki	=	323.59	nM	6.49	Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr...	36270633
Adenosine receptor A3	EC50	=	1479.11	nM	5.83	Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess...	36270633
Adenosine receptor A2a	EC50	=	9120.11	nM	5.04	Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses...	36270633
Adenosine receptor A2b	EC50	=	19054.61	nM	4.72	Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells asses...	36270633

PubMed	DOI	Target Context	# Activities
36270633	10.1021/acs.jmedchem.2c01414	Adenosine receptor A1	12
36270633	10.1021/acs.jmedchem.2c01414	Adenosine receptor A2a	2
36270633	10.1021/acs.jmedchem.2c01414	Adenosine receptor A2b	2
36270633	10.1021/acs.jmedchem.2c01414	Adenosine receptor A3	2

Data from ChEMBL 36 via Core Engine