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Compound Detail

CHEMBL2236852

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Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2236852
Phase Preclinical
Structure Type MOL
InChI Key KWGJIGYFRVSOSI-XBXARRHUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

292.2
MW (Da)
4.47
ALogP
2
HBA
1
HBD
43.1
PSA (Ų)
0.51
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 C15H11Cl2NO
MW 292.17
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.77

Activity Summary

IC50 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.4 4.4 39980.0 1
SGC-7901
CHEMBL614909
 IC50 4.06 4.06 87710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 39980.0 nM 4.4 Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay -
SGC-7901 IC50 = 87710.0 nM 4.06 Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9549-9 SGC-7901 1
- 10.1007/s00044-011-9549-9 HT-29 1

Data from ChEMBL 36 via Core Engine