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Compound Detail

CHEMBL5171350

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CC(C)(O)[C@H]1Cc2c(ccc3c2O/C(=C\c2ccc(Cl)cc2)C3=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171350
Phase Preclinical
Structure Type MOL
InChI Key VFIQIXZXWHLANA-VHEJECIDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.8
MW (Da)
4.03
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClO4
MW 356.81
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.87

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 7700.0 nM 5.11 Cytotoxicity against human SW480 cells assessed as cell growth inhibition incuba... 35671109

Literature References

PubMed DOI Target Context # Activities
35671109 10.1021/acs.jnatprod.2c00345 HL-60 1
35671109 10.1021/acs.jnatprod.2c00345 SW480 1

Data from ChEMBL 36 via Core Engine