Compound Detail

CHEMBL8969

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CCCCCCC(=O)ON4C(=O)CCC4=O)cc3)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL8969
Phase	Preclinical
Structure Type	MOL
InChI Key	WLCXTJZFBVFWHJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

681.8

MW (Da)

1.93

ALogP

HBA

HBD

203.8

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	8.43	8.43	3.7	2
Adenosine receptor A1 CHEMBL4975	Ki	7.64	7.64	23.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	6.68	6.68	207.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	3.69	nM	8.43	Affinity for adenosine A1 receptor using [3H]N6-(phenylisopropyl)adenosine (R)-[...	2709373
Adenosine receptor A1	Ki	=	3.69	nM	8.43	Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1...	2754711
Adenosine receptor A1	Ki	=	23.0	nM	7.64	Affinity for Adenosine A1 receptor using [N6-[(3-[125I]-iodo-4-aminophenyl)ethyl...	2709373
Adenosine A2 receptor	Ki	=	207.0	nM	6.68	Inhibition of [3H]N-ethyladenosine-5'-uronamide binding to Adenosine A2 receptor...	2709373
Adenosine A2 receptor	Ki	=	207.0	nM	6.68	Inhibition of binding of [3H]5'-(N-ethylcarbamoyl)-adenosine to adenosine A2 rec...	2754711

PubMed	DOI	Target Context	# Activities
2709373	10.1021/jm00125a019	Adenosine receptor A1	3
2709373	10.1021/jm00125a019	Adenosine A2 receptor	1
2754711	10.1021/jm00128a031	Adenosine receptor A1	1
2754711	10.1021/jm00128a031	Adenosine A2 receptor	1
2754711	10.1021/jm00128a031	Adenosine receptors; A1 & A2	1

Data from ChEMBL 36 via Core Engine