Compound Detail

CHEMBL4779033

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O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4779033
Phase	Preclinical
Structure Type	MOL
InChI Key	VMBMZXSGMDQSHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

5.12

ALogP

HBA

HBD

54.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	8.46	8.46	3.5	1
Adenosine receptor A2a CHEMBL251	Ki	7.08	7.08	83.6	1
Adenosine receptor A1 CHEMBL226	Ki	7.04	7.04	90.8	1
Adenosine receptor A2a CHEMBL302	Ki	6.41	6.41	391.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	3.47	nM	8.46	Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane...	31780082
Adenosine receptor A2a	Ki	=	83.6	nM	7.08	Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c...	31780082
Adenosine receptor A1	Ki	=	90.8	nM	7.04	Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ...	31780082
Adenosine receptor A2a	Ki	=	391.0	nM	6.41	Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membr...	31780082

PubMed	DOI	Target Context	# Activities
31780082	10.1016/j.ejmech.2019.111879	Adenosine receptor A1	2
31780082	10.1016/j.ejmech.2019.111879	Adenosine receptor A2a	2
31780082	10.1016/j.ejmech.2019.111879	Adenosine receptor A2b	2
31780082	10.1016/j.ejmech.2019.111879	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine