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Compound Detail

CHEMBL3590002

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O=C1NCCN1c1ccc(/C=C/c2cccc(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3590002
Phase Preclinical
Structure Type MOL
InChI Key SISPSSONFJACCX-SNAWJCMRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

298.8
MW (Da)
4.04
ALogP
1
HBA
1
HBD
32.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15ClN2O
MW 298.77
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.25

Activity Summary

IC50 3 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.77 4.77 17000.0 1
M21
CHEMBL614117
 IC50 4.72 4.72 19000.0 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 = 17000.0 nM 4.77 Antiproliferative activity against human HT-29 cells assessed as cell growth inh... 26069928
M21 IC50 = 19000.0 nM 4.72 Antiproliferative activity against human M21 cells assessed as cell growth inhib... 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