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Compound Detail

CHEMBL3298797

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CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298797
Phase Preclinical
Structure Type MOL
InChI Key GQIAGAQLUXRYJH-STGMVKKESA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

560.8
MW (Da)
8.07
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H52O4
MW 560.82
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.72

Activity Summary

IC50 6 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.29 5.29 5150.0 1
HL-60
CHEMBL383
 IC50 5.09 5.09 8140.0 1
HT-29
CHEMBL384
 IC50 5.07 5.07 8510.0 1
Caco-2
CHEMBL614058
 IC50 4.96 4.96 11060.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.9 4.9 12700.0 1
HeLa
CHEMBL399
 IC50 4.13 4.13 74220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5150.0 nM 5.29 Antiproliferative activity against human MCF7 cells after 24 and 72 hrs by MTT a... 24941130
HL-60 IC50 = 8140.0 nM 5.09 Antiproliferative activity against human HL60 cells after 24 and 72 hrs by MTT a... 24941130
HT-29 IC50 = 8510.0 nM 5.07 Antiproliferative activity against human HT-29 cells after 24 and 72 hrs by MTT ... 24941130
Caco-2 IC50 = 11060.0 nM 4.96 Antiproliferative activity against human Caco2 cells after 24 and 72 hrs by MTT ... 24941130
NON-PROTEIN TARGET IC50 = 12700.0 nM 4.9 Antiproliferative activity against human Saos2 cells after 24 and 72 hrs by MTT ... 24941130
HeLa IC50 = 74220.0 nM 4.13 Antiproliferative activity against human HeLa cells after 24 and 72 hrs by MTT a... 24941130

Literature References

PubMed DOI Target Context # Activities
24941130 10.1016/j.ejmech.2014.05.084 MCF7 3
24941130 10.1016/j.ejmech.2014.05.084 Caco-2 3
24941130 10.1016/j.ejmech.2014.05.084 HT-29 3
24941130 10.1016/j.ejmech.2014.05.084 HL-60 3
24941130 10.1016/j.ejmech.2014.05.084 HeLa 3
24941130 10.1016/j.ejmech.2014.05.084 Bacillus subtilis 2
24941130 10.1016/j.ejmech.2014.05.084 SAOS-2 2
24941130 10.1016/j.ejmech.2014.05.084 Bacillus thuringiensis 2
24941130 10.1016/j.ejmech.2014.05.084 Bacillus cereus 2
24941130 10.1016/j.ejmech.2014.05.084 Staphylococcus epidermidis 1
24941130 10.1016/j.ejmech.2014.05.084 Klebsiella pneumoniae 1
24941130 10.1016/j.ejmech.2014.05.084 Pseudomonas aeruginosa 1
24941130 10.1016/j.ejmech.2014.05.084 Proteus vulgaris 1
24941130 10.1016/j.ejmech.2014.05.084 Enterococcus faecalis 1
24941130 10.1016/j.ejmech.2014.05.084 Candida albicans 1
24941130 10.1016/j.ejmech.2014.05.084 Cyberlindnera jadinii 1
24941130 10.1016/j.ejmech.2014.05.084 Staphylococcus aureus 1
24941130 10.1016/j.ejmech.2014.05.084 Nakaseomyces glabratus 1
24941130 10.1016/j.ejmech.2014.05.084 Micrococcus luteus 1
24941130 10.1016/j.ejmech.2014.05.084 Salmonella typhimurium 1

Data from ChEMBL 36 via Core Engine