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Compound Detail

CHEMBL196234

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CSc1nc(/C=C(\C)[C@@H]2C[C@@H]3C[C@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196234
Phase Preclinical
Structure Type MOL
InChI Key GKSHPMYFCJFEOO-PARXPCEFSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

507.8
MW (Da)
6.40
ALogP
7
HBA
1
HBD
76.5
PSA (Ų)
0.38
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41NO4S2
MW 507.76
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 1.34

Activity Summary

IC50 6 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1A9/ptx-22
CHEMBL613858
 IC50 9.1 9.1 0.8 2
1A9
CHEMBL614075
 IC50 8.92 8.92 1.2 2
1A9/ptx-10
CHEMBL614509
 IC50 8.49 8.49 3.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1A9/ptx-22 IC50 = 0.8 nM 9.1 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9/ptx-22 IC50 = 0.8 nM 9.1 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9 IC50 = 1.2 nM 8.92 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9 IC50 = 1.2 nM 8.92 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9/ptx-10 IC50 = 3.2 nM 8.49 Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth 16134928
1A9/ptx-10 IC50 = 3.2 nM 8.49 Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth 16134928

Literature References

PubMed DOI Target Context # Activities
16134928 10.1021/jm050524f 1A9 2
16134928 10.1021/jm050524f 1A9/ptx-10 2
16134928 10.1021/jm050524f 1A9/ptx-22 2

Data from ChEMBL 36 via Core Engine