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Compound Detail

CHEMBL1956530

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COC(=O)C1=CC(=O)C=C(OC)[C@]12Oc1c(Cl)c(C)c(Cl)c(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956530
Phase Preclinical
Structure Type MOL
InChI Key LUBKKVGXMXTXOZ-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

399.2
MW (Da)
2.53
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H12Cl2O7
MW 399.18
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.71

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 9900.0 nM 5.0 Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ... 22191585

Literature References

PubMed DOI Target Context # Activities
22191585 10.1021/jm200835c MDA-MB-231 2
22191585 10.1021/jm200835c Trichophyton mentagrophytes 1
22191585 10.1021/jm200835c Trichophyton rubrum 1

Data from ChEMBL 36 via Core Engine