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Compound Detail

CHEMBL5434354

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CC[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H](OC(=O)CCC(C)C)[C@]4(C)C(C(=O)O)=CC[C@H]4[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434354
Phase Preclinical
Structure Type MOL
InChI Key PUTMRZWAYDJGOB-XLLZJCJGSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

472.7
MW (Da)
7.41
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H48O4
MW 472.71
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.47

Activity Summary

IC50 5 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3700.0 1
NCI-H460
CHEMBL396
 IC50 4.96 4.96 11000.0 1
MCF7
CHEMBL387
 IC50 4.91 4.91 12300.0 1
HT-29
CHEMBL384
 IC50 4.88 4.88 13200.0 1
HepG2
CHEMBL395
 IC50 4.7 4.7 20100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3700.0 nM 5.43 Cytotoxicity against human Enzalutamide-resistant LNCaP C4-2 cells assessed as r... 37335557
NCI-H460 IC50 = 11000.0 nM 4.96 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 37335557
MCF7 IC50 = 12300.0 nM 4.91 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... 37335557
HT-29 IC50 = 13200.0 nM 4.88 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... 37335557
HepG2 IC50 = 20100.0 nM 4.7 Cytotoxicity against human HepG2 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