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Compound Detail

CHEMBL2347264

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

Basic Information

ChEMBL ID CHEMBL2347264
Phase Preclinical
Structure Type MOL
InChI Key BYONQSPRVVILRY-WWVAPLIWSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

720.0
MW (Da)
6.27
ALogP
8
HBA
2
HBD
153.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H61NO9S
MW 719.98
Aromatic Rings 0
Heavy Atoms 50
NP-Likeness 1.89

Activity Summary

IC50 4 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.98 4.98 10400.0 1
MCF7
CHEMBL387
 IC50 4.29 4.29 51700.0 1
BGC-823
CHEMBL614526
 IC50 4.07 4.07 84500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 10400.0 nM 4.98 Cytotoxicity against human PC3 cells by MTT assay 23434227
MCF7 IC50 = 51700.0 nM 4.29 Cytotoxicity against human MCF7 cells by MTT assay 23434227
BGC-823 IC50 = 84500.0 nM 4.07 Cytotoxicity against human BGC823 cells by MTT assay 23434227

Literature References

PubMed DOI Target Context # Activities
23434227 10.1016/j.bmcl.2013.01.129 BGC-823 1
23434227 10.1016/j.bmcl.2013.01.129 MCF7 1
23434227 10.1016/j.bmcl.2013.01.129 A549 1
23434227 10.1016/j.bmcl.2013.01.129 PC-3 1

Data from ChEMBL 36 via Core Engine