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Compound Detail

CHEMBL4100486

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C=CCc1ccc2c(c1O)C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100486
Phase Preclinical
Structure Type MOL
InChI Key PRMASVVYUVTHDW-MGPUTAFESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.23
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.67
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 C20H20O4
MW 324.38
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.54

Activity Summary

IC50 3 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 4.4 4.4 39440.0 1
PC-3
CHEMBL390
 IC50 4.17 4.17 68040.0 1
A549
CHEMBL392
 IC50 4.02 4.02 95830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 39440.0 nM 4.4 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 28011223
PC-3 IC50 = 68040.0 nM 4.17 Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili... 28011223
A549 IC50 = 95830.0 nM 4.02 Cytotoxic activity against human A549 cells assessed as reduction in cell viabil... 28011223

Literature References

PubMed DOI Target Context # Activities
28011223 10.1016/j.bmcl.2016.12.032 SK-OV-3 1
28011223 10.1016/j.bmcl.2016.12.032 PC-3 1
28011223 10.1016/j.bmcl.2016.12.032 A549 1

Data from ChEMBL 36 via Core Engine