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Compound Detail

CHEMBL3677923

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CCN(C(=O)c1ccc(C(=O)c2cnc3ccc(Cl)nn23)cc1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3677923
Phase Preclinical
Structure Type MOL
InChI Key WURNROSIJDLPMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
4.41
ALogP
5
HBA
0
HBD
67.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN4O2
MW 410.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.73

Activity Summary

Ki 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 6.34 6.34 459.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 459.0 nM 6.34 FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitr... -

Data from ChEMBL 36 via Core Engine