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Compound Detail

CHEMBL4532594

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Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C(C#N)=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532594
Phase Preclinical
Structure Type MOL
InChI Key OBPONUIODJDADT-GZTJUZNOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

347.8
MW (Da)
5.70
ALogP
3
HBA
0
HBD
54.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14ClNO2
MW 347.80
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.79

Activity Summary

EC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein S100-A4
CHEMBL2362976
 EC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein S100-A4 EC50 = 40000.0 nM 4.4 Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... -

Data from ChEMBL 36 via Core Engine