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Compound Detail

CHEMBL1336938

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CCCCN(CCCC)c1nc2ccccc2nc1/C(C#N)=C(/O)OCC

Basic Information

ChEMBL ID CHEMBL1336938
Phase Preclinical
Structure Type MOL
InChI Key ZQOCCEOSCJOTLA-PGMHBOJBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
4.82
ALogP
6
HBA
1
HBD
82.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N4O2
MW 368.48
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ephrin type-A receptor 4
CHEMBL1293259
IC50 5.25 5.25 5650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ephrin type-A receptor 4 IC50 = 5650.0 nM 5.25 PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... -

Data from ChEMBL 36 via Core Engine