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Compound Detail

CHEMBL4086478

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C=CCc1cc(C(C)C)c(O)c2c1[C@@]1(C)CCC3=C(COC3=O)[C@@H]1CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086478
Phase Preclinical
Structure Type MOL
InChI Key KYEOUNDREUWYSJ-SBUREZEXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
4.35
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.64
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 C23H26O4
MW 366.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 2.17

Activity Summary

IC50 3 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 4.06 4.06 87070.0 1
PC-3
CHEMBL390
 IC50 4.02 4.02 95120.0 1
A549
CHEMBL392
 IC50 4.01 4.01 97550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 87070.0 nM 4.06 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 28011223
PC-3 IC50 = 95120.0 nM 4.02 Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili... 28011223
A549 IC50 = 97550.0 nM 4.01 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