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Compound Detail

CHEMBL138922

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C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(=O)C(Cl)=C3O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138922
Phase Preclinical
Structure Type MOL
InChI Key GFSTXJGZOHAHPQ-FQEVSTJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

368.8
MW (Da)
3.70
ALogP
5
HBA
1
HBD
84.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H13ClO5
MW 368.77
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.82

Activity Summary

IC50 2 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
XRS6
CHEMBL614060
 IC50 4.57 4.57 27000.0 1
HCT-116
CHEMBL394
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
XRS6 IC50 = 27000.0 nM 4.57 Cytotoxicity against CHO cell line xrs6 7473578
HCT-116 IC50 = 33000.0 nM 4.48 Cytotoxicity against HCT116 cells. 7473578

Literature References

PubMed DOI Target Context # Activities
7473578 10.1021/jm00022a016 HCT-116 1
7473578 10.1021/jm00022a016 XRS6 1
7473578 10.1021/jm00022a016 DNA topoisomerase II 1
7473578 10.1021/jm00022a016 DNA topoisomerase 2 1
7473578 10.1021/jm00022a016 Unchecked 1

Data from ChEMBL 36 via Core Engine