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Compound Detail

CHEMBL3677910

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O=C(c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1)c1cnc2ccccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3677910
Phase Preclinical
Structure Type MOL
InChI Key DACZXRLASUCKDD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
5.67
ALogP
4
HBA
0
HBD
54.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N3O2
MW 429.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

Ki 1 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 6.86 6.86 138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 138.0 nM 6.86 FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitr... -

Data from ChEMBL 36 via Core Engine