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Compound Detail

CHEMBL3621538

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O=C(N/C=C/c1ccc(-c2ccccc2)cc1)NOCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621538
Phase Preclinical
Structure Type MOL
InChI Key IZGGVGDIJWIJQD-FOCLMDBBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
4.76
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O2
MW 344.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.4 4.4 40000.0 1
IGROV-1
CHEMBL613984
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
IGROV-1 IC50 = 40000.0 nM 4.4 Growth inhibition of human IGROV1 cells after 72 hrs 26376355
HCT-116 IC50 = 40000.0 nM 4.4 Growth inhibition of human HCT116 cells after 72 hrs 26376355

Literature References

PubMed DOI Target Context # Activities
26376355 10.1016/j.bmcl.2015.09.006 NON-PROTEIN TARGET 3
26376355 10.1016/j.bmcl.2015.09.006 Histone deacetylase 2 1
26376355 10.1016/j.bmcl.2015.09.006 IGROV-1 1
26376355 10.1016/j.bmcl.2015.09.006 HCT-116 1

Data from ChEMBL 36 via Core Engine