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Compound Detail

CHEMBL1956517

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COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccncc2)=CC(=O)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956517
Phase Preclinical
Structure Type MOL
InChI Key ZMANCQAYWPDQRH-IPQOISQHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
3.78
ALogP
7
HBA
0
HBD
84.0
PSA (Ų)
0.71
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 C22H20ClNO6
MW 429.86
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.16

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 19000.0 nM 4.72 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