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Compound Detail

CHEMBL3677922

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Nc1nc(-c2cnc3ccc(F)cn23)c2ccc(C(=O)N3CCCCCC3)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3677922
Phase Preclinical
Structure Type MOL
InChI Key KAUYYUTZOLDHOF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
3.68
ALogP
6
HBA
1
HBD
89.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21FN6O
MW 404.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

Ki 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 7.08 7.08 84.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 84.0 nM 7.08 FRET-Based Binding Assay: Assay protocol: Compounds were evaluated on an in-vitr... -

Data from ChEMBL 36 via Core Engine