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Compound Detail

CHEMBL2092723

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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13C1(OC1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@]21CO[S@@](C)(O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2092723
Phase Preclinical
Structure Type MOL
InChI Key HZVOYNGXJGADKE-TWBKNDITSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.27
ALogP
8
HBA
1
HBD
102.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28O8S
MW 452.53
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 2.45

Activity Summary

IC50 3 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 5.29 5.29 5100.0 1
PC-3
CHEMBL390
 IC50 5.19 4.945 6520.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 5100.0 nM 5.29 Cytotoxicity against human SKOV3 cells by SRB assay 19637874
PC-3 IC50 = 6520.0 nM 5.19 Cytotoxicity against human PC3 cells by SRB assay 19637874
PC-3 IC50 = 20010.0 nM 4.7 Cytotoxicity against human PC3 cells by SRB assay 19637874

Literature References

PubMed DOI Target Context # Activities
19637874 10.1021/jm900342g PC-3 2
19637874 10.1021/jm900342g MDA-MB-468 2
19637874 10.1021/jm900342g SK-OV-3 2

Data from ChEMBL 36 via Core Engine