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Compound Detail

CHEMBL189905

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CCSc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189905
Phase Preclinical
Structure Type MOL
InChI Key OBPZKZMDIDKGHG-BKRJIHRRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.5
MW (Da)
4.72
ALogP
3
HBA
2
HBD
40.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28O2S
MW 332.51
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.52

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin beta chain
CHEMBL3394
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin beta chain IC50 = 10000.0 nM 5.0 In vitro inhibition of tubulin polymerization. 7783135

Literature References

PubMed DOI Target Context # Activities
7783135 10.1021/jm00012a003 Tubulin beta chain 2
7783135 10.1021/jm00012a003 Estrogen receptor 2
16078843 10.1021/jm050066a DU-145 1
7783135 10.1021/jm00012a003 HOP-62 1
16078843 10.1021/jm050066a SN12C 1
16078843 10.1021/jm050066a OVCAR-3 1
16078843 10.1021/jm050066a UACC-62 1
16078843 10.1021/jm050066a SF-539 1
16078843 10.1021/jm050066a HCT-116 1
16078843 10.1021/jm050066a NON-PROTEIN TARGET 1
16078843 10.1021/jm050066a MCF7 1
16078843 10.1021/jm050066a MDA-MB-435 1
16078843 10.1021/jm050066a Unchecked 1
7783135 10.1021/jm00012a003 Panel (Carcinoma cell lines) 1
7783135 10.1021/jm00012a003 MDA-MB-435 1
7783135 10.1021/jm00012a003 DU-145 1
7783135 10.1021/jm00012a003 SN12C 1
7783135 10.1021/jm00012a003 OVCAR-3 1
7783135 10.1021/jm00012a003 UACC-62 1
7783135 10.1021/jm00012a003 SF-539 1

Data from ChEMBL 36 via Core Engine