Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3298799

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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/NC(N)=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298799
Phase Preclinical
Structure Type MOL
InChI Key BJOSUQBWUJXBJR-XALYWJNHSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

585.9
MW (Da)
6.60
ALogP
5
HBA
3
HBD
114.0
PSA (Ų)
0.11
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 C33H51N3O4S
MW 585.86
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 2.41

Activity Summary

IC50 6 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.12 5.12 7500.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 5.0 10100.0 1
HL-60
CHEMBL383
 IC50 4.89 4.89 12820.0 1
HT-29
CHEMBL384
 IC50 4.88 4.88 13340.0 1
Caco-2
CHEMBL614058
 IC50 4.52 4.52 30420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7500.0 nM 5.12 Antiproliferative activity against human MCF7 cells after 24 and 72 hrs by MTT a... 24941130
NON-PROTEIN TARGET IC50 = 10100.0 nM 5.0 Antiproliferative activity against human Saos2 cells after 24 and 72 hrs by MTT ... 24941130
HL-60 IC50 = 12820.0 nM 4.89 Antiproliferative activity against human HL60 cells after 24 and 72 hrs by MTT a... 24941130
HT-29 IC50 = 13340.0 nM 4.88 Antiproliferative activity against human HT-29 cells after 24 and 72 hrs by MTT ... 24941130
Caco-2 IC50 = 30420.0 nM 4.52 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