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Compound Detail

CHEMBL3298798

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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@]1(C)/C=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298798
Phase Preclinical
Structure Type MOL
InChI Key DKKDDICXRPRUIF-HUJQSLCVSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

527.8
MW (Da)
7.24
ALogP
5
HBA
2
HBD
96.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H49NO5
MW 527.75
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.01

Activity Summary

IC50 6 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.22 5.22 5980.0 1
HT-29
CHEMBL384
 IC50 5.17 5.17 6710.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.05 5.05 8950.0 1
MCF7
CHEMBL387
 IC50 4.97 4.97 10770.0 1
Caco-2
CHEMBL614058
 IC50 4.55 4.55 28240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 5980.0 nM 5.22 Antiproliferative activity against human HL60 cells after 24 and 72 hrs by MTT a... 24941130
HT-29 IC50 = 6710.0 nM 5.17 Antiproliferative activity against human HT-29 cells after 24 and 72 hrs by MTT ... 24941130
NON-PROTEIN TARGET IC50 = 8950.0 nM 5.05 Antiproliferative activity against human Saos2 cells after 24 and 72 hrs by MTT ... 24941130
MCF7 IC50 = 10770.0 nM 4.97 Antiproliferative activity against human MCF7 cells after 24 and 72 hrs by MTT a... 24941130
Caco-2 IC50 = 28240.0 nM 4.55 Antiproliferative activity against human Caco2 cells after 24 and 72 hrs by MTT ... 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 Enterococcus faecalis 1
24941130 10.1016/j.ejmech.2014.05.084 Escherichia coli 1
24941130 10.1016/j.ejmech.2014.05.084 Proteus vulgaris 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 Pseudomonas aeruginosa 1
24941130 10.1016/j.ejmech.2014.05.084 Nakaseomyces glabratus 1
24941130 10.1016/j.ejmech.2014.05.084 Klebsiella pneumoniae 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 Micrococcus luteus 1

Data from ChEMBL 36 via Core Engine