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Compound Detail

CHEMBL1956525

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CCCOC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956525
Phase Preclinical
Structure Type MOL
InChI Key JBUAXQJLEVDLMQ-DGIBIBHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.8
MW (Da)
3.59
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.73
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 C19H21ClO6
MW 380.82
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.35

Activity Summary

IC50 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 43000.0 nM 4.37 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
22191585 10.1021/jm200835c NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine