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Compound Detail

CHEMBL5414208

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CCCCC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@](C)(CC)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C(=O)O)[C@@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414208
Phase Preclinical
Structure Type MOL
InChI Key DLPJZWZVPINFFF-ABIBKILCSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

458.7
MW (Da)
7.17
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H46O4
MW 458.68
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.51

Activity Summary

IC50 4 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.95 4.95 11200.0 1
NCI-H460
CHEMBL396
 IC50 4.89 4.89 13000.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15300.0 1
HT-29
CHEMBL384
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11200.0 nM 4.95 Cytotoxicity against human Enzalutamide-resistant LNCaP C4-2 cells assessed as r... 37335557
NCI-H460 IC50 = 13000.0 nM 4.89 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 37335557
MCF7 IC50 = 15300.0 nM 4.82 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... 37335557
HT-29 IC50 = 18000.0 nM 4.75 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... 37335557

Literature References

PubMed DOI Target Context # Activities
37335557 10.1021/acs.jnatprod.3c00218 MDA-MB-231 1
37335557 10.1021/acs.jnatprod.3c00218 HepG2 1
37335557 10.1021/acs.jnatprod.3c00218 Unchecked 1
37335557 10.1021/acs.jnatprod.3c00218 MCF7 1
37335557 10.1021/acs.jnatprod.3c00218 NCI-H460 1
37335557 10.1021/acs.jnatprod.3c00218 HT-29 1
37335557 10.1021/acs.jnatprod.3c00218 Vibrio vulnificus 1
37335557 10.1021/acs.jnatprod.3c00218 Vibrio parahaemolyticus 1
37335557 10.1021/acs.jnatprod.3c00218 Escherichia coli 1
37335557 10.1021/acs.jnatprod.3c00218 Enterococcus faecalis 1
37335557 10.1021/acs.jnatprod.3c00218 Bacillus subtilis 1
37335557 10.1021/acs.jnatprod.3c00218 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine