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Compound Detail

CHEMBL2236860

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COc1ccc(C(=O)/C=C/c2ccc(OC)cc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2236860
Phase Preclinical
Structure Type MOL
InChI Key NIUGDINTRRBYOD-UXBLZVDNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

302.8
MW (Da)
4.25
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.61
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 C17H15ClO3
MW 302.76
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.57

Activity Summary

IC50 2 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 4.72 4.72 19210.0 1
HT-29
CHEMBL384
 IC50 4.31 4.31 49060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 19210.0 nM 4.72 Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay -
HT-29 IC50 = 49060.0 nM 4.31 Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay -

Literature References

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

Data from ChEMBL 36 via Core Engine