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Compound Detail

CHEMBL1087048

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CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(SCC(C)C)=CC3=O)[C@@H](C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087048
Phase Preclinical
Structure Type MOL
InChI Key JRHVFNUSNXLPEX-CMRTURKBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

400.6
MW (Da)
6.53
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36O2S
MW 400.63
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 2.30

Activity Summary

IC50 3 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.41 4.41 39000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.05 4.05 89500.0 1
HeLa
CHEMBL399
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 39000.0 nM 4.41 Cytotoxicity against human K562 cells by MTT assay 19995673
NON-PROTEIN TARGET IC50 = 89500.0 nM 4.05 Cytotoxicity against human Fem-X cells assessed as decrease in total cellular pr... 19995673
HeLa IC50 = 98000.0 nM 4.01 Cytotoxicity against human HeLa cells assessed as decrease in total cellular pro... 19995673

Literature References

PubMed DOI Target Context # Activities
19995673 10.1016/j.ejmech.2009.11.033 NON-PROTEIN TARGET 4
19995673 10.1016/j.ejmech.2009.11.033 K562 2
19995673 10.1016/j.ejmech.2009.11.033 PBMC 2
19995673 10.1016/j.ejmech.2009.11.033 ADMET 1
19995673 10.1016/j.ejmech.2009.11.033 Human immunodeficiency virus 1
19995673 10.1016/j.ejmech.2009.11.033 Artemia salina 1
19995673 10.1016/j.ejmech.2009.11.033 Escherichia coli 1
19995673 10.1016/j.ejmech.2009.11.033 Staphylococcus aureus 1
19995673 10.1016/j.ejmech.2009.11.033 T47D 1
19995673 10.1016/j.ejmech.2009.11.033 MDA-MB-435 1
19995673 10.1016/j.ejmech.2009.11.033 MCF7 1
19995673 10.1016/j.ejmech.2009.11.033 RXF 393 1
19995673 10.1016/j.ejmech.2009.11.033 IGROV-1 1
19995673 10.1016/j.ejmech.2009.11.033 SK-MEL-2 1
19995673 10.1016/j.ejmech.2009.11.033 LOX IMVI 1
19995673 10.1016/j.ejmech.2009.11.033 NCI-H23 1
19995673 10.1016/j.ejmech.2009.11.033 HOP-92 1
19995673 10.1016/j.ejmech.2009.11.033 RPMI-8226 1
19995673 10.1016/j.ejmech.2009.11.033 MOLT-4 1
19995673 10.1016/j.ejmech.2009.11.033 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine