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Compound Detail

CHEMBL522614

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COC1=C(I)C(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522614
Phase Preclinical
Structure Type MOL
InChI Key QRASOQFJKRHZSW-IWEMQMMOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

478.7
MW (Da)
3.57
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClIO6
MW 478.67
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.39

Activity Summary

IC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 22000.0 nM 4.66 Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ... 22191585

Literature References

PubMed DOI Target Context # Activities
19402668 10.1021/jm801517j Unchecked 1
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