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Compound Detail

CHEMBL3589996

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O=C(NCCCl)Nc1ccc(/C=C/c2cccc(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3589996
Phase Preclinical
Structure Type MOL
InChI Key XUZHZVUCHGIOSR-SNAWJCMRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

335.2
MW (Da)
4.87
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16Cl2N2O
MW 335.23
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.24

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.92 4.92 12000.0 1
MCF7
CHEMBL387
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 12000.0 nM 4.92 Antiproliferative activity against human HT-29 cells assessed as cell growth inh... 26069928
MCF7 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 26069928

Literature References

PubMed DOI Target Context # Activities
26069928 10.1016/j.ejmech.2015.05.034 NON-PROTEIN TARGET 1
26069928 10.1016/j.ejmech.2015.05.034 MCF7 1
26069928 10.1016/j.ejmech.2015.05.034 M21 1
26069928 10.1016/j.ejmech.2015.05.034 HT-29 1

Data from ChEMBL 36 via Core Engine