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Compound Detail

CHEMBL378020

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CCCn1c(=O)c2nc(-c3cnn(Cc4c(F)cc(F)cc4F)c3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378020
Phase Preclinical
Structure Type MOL
InChI Key MNTBZWJTRUMJSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
3.04
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N6O2
MW 446.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.51

Activity Summary

Ki 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 650.0 nM 6.19 Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK ... 16759111

Literature References

PubMed DOI Target Context # Activities
16759111 10.1021/jm051268+ Adenosine receptor A2b 1
16759111 10.1021/jm051268+ Adenosine receptor A1 1
16759111 10.1021/jm051268+ Adenosine receptor A2a 1
16759111 10.1021/jm051268+ Adenosine receptors; A1 & A2b 1
16759111 10.1021/jm051268+ Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine