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Compound Detail

CHEMBL2386825

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CC1(C)CC[C@]2(C(=O)O)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 CHEMBL2386825
Phase Preclinical
Structure Type MOL
InChI Key QMHCWDVPABYZMC-MYPRUECHSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

470.7
MW (Da)
6.41
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H46O4
MW 470.69
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.41

Activity Summary

IC50 6 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.11 5.11 7850.0 1
MCF7
CHEMBL387
 IC50 5.04 5.04 9020.0 1
HL-60
CHEMBL383
 IC50 4.98 4.98 10400.0 1
HT-29
CHEMBL384
 IC50 4.92 4.92 11900.0 1
Caco-2
CHEMBL614058
 IC50 4.78 4.78 16670.0 1
HeLa
CHEMBL399
 IC50 4.65 4.65 22480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7850.0 nM 5.11 Antiproliferative activity against human Saos2 cells after 24 and 72 hrs by MTT ... 24941130
MCF7 IC50 = 9020.0 nM 5.04 Antiproliferative activity against human MCF7 cells after 24 and 72 hrs by MTT a... 24941130
HL-60 IC50 = 10400.0 nM 4.98 Antiproliferative activity against human HL60 cells after 24 and 72 hrs by MTT a... 24941130
HT-29 IC50 = 11900.0 nM 4.92 Antiproliferative activity against human HT-29 cells after 24 and 72 hrs by MTT ... 24941130
Caco-2 IC50 = 16670.0 nM 4.78 Antiproliferative activity against human Caco2 cells after 24 and 72 hrs by MTT ... 24941130
HeLa IC50 = 22480.0 nM 4.65 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 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 MCF7 3
24941130 10.1016/j.ejmech.2014.05.084 HeLa 3
24941130 10.1016/j.ejmech.2014.05.084 Bacillus cereus 2
24941130 10.1016/j.ejmech.2014.05.084 SAOS-2 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 2 2
24941130 10.1016/j.ejmech.2014.05.084 Bacillus thuringiensis 2
24941130 10.1016/j.ejmech.2014.05.084 Bacillus subtilis 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid lipoxygenase ALOX15B 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid 5-lipoxygenase 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 1 2
33479679 10.1039/d0md00123f Leishmania mexicana 2
24941130 10.1016/j.ejmech.2014.05.084 Enterococcus faecalis 1
24941130 10.1016/j.ejmech.2014.05.084 Candida albicans 1
37859723 10.1039/d3md00296a Leishmania mexicana 1
24941130 10.1016/j.ejmech.2014.05.084 Staphylococcus epidermidis 1
24941130 10.1016/j.ejmech.2014.05.084 Staphylococcus aureus 1
24941130 10.1016/j.ejmech.2014.05.084 Salmonella typhimurium 1

Data from ChEMBL 36 via Core Engine