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Compound Detail

CHEMBL4075631

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COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(OC)c3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4075631
Phase Preclinical
Structure Type MOL
InChI Key HZXOUDMJPQDDQR-STZQEDGTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
5.00
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.72
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32O3
MW 344.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.94

Activity Summary

IC50 2 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.22 4.22 59850.0 1
SK-OV-3
CHEMBL614925
 IC50 4.19 4.19 65210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 59850.0 nM 4.22 Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili... 28011223
SK-OV-3 IC50 = 65210.0 nM 4.19 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
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