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Compound Detail

CHEMBL1956509

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COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Cl)C[C@H]1C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956509
Phase Preclinical
Structure Type MOL
InChI Key DWFAJTZKBVTMQY-QZTNRIJFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

357.2
MW (Da)
3.40
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14Cl2O5
MW 357.19
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.43

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 1000.0 nM 6.0 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 1
22191585 10.1021/jm200835c Trichophyton mentagrophytes 1
22191585 10.1021/jm200835c Trichophyton rubrum 1

Data from ChEMBL 36 via Core Engine