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Compound Detail

CHEMBL4087501

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COc1c(C(C)C)ccc2c1CC[C@@]1(O)C3=C(C(=O)OC3)[C@@H](O)C[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087501
Phase Preclinical
Structure Type MOL
InChI Key ZEOPMEWJRWYRKA-ZLGUVYLKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.37
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.79
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 C21H26O5
MW 358.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.99

Activity Summary

IC50 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 4.04 4.04 92210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 92210.0 nM 4.04 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 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