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Compound Detail

CHEMBL4075541

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COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1[C@@H]2CC[C@](O)(C(C)C)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075541
Phase Preclinical
Structure Type MOL
InChI Key HOFDMYAVMCEUNK-NUKYBCBUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
3.46
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.59
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 C21H34O4
MW 350.50
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 2.92

Activity Summary

IC50 2 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.03 4.03 92430.0 1
SK-OV-3
CHEMBL614925
 IC50 4.03 4.03 92880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 92880.0 nM 4.03 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 28011223
A549 IC50 = 92430.0 nM 4.03 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
29153424 10.1016/j.bmcl.2017.11.014 Staphylococcus aureus 1
29153424 10.1016/j.bmcl.2017.11.014 Bacillus subtilis 1
29153424 10.1016/j.bmcl.2017.11.014 Escherichia coli 1
29153424 10.1016/j.bmcl.2017.11.014 Pseudomonas fluorescens 1

Data from ChEMBL 36 via Core Engine