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Compound Detail

CHEMBL2373360

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

Basic Information

ChEMBL ID CHEMBL2373360
Phase Preclinical
Structure Type MOL
InChI Key FODFUEDBIXOGNY-PYOUCAHOSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

539.8
MW (Da)
4.89
ALogP
9
HBA
2
HBD
109.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41NO6S2
MW 539.76
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 1.97

Activity Summary

IC50 6 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1A9
CHEMBL614075
 IC50 9.77 9.77 0.2 2
1A9/ptx-22
CHEMBL613858
 IC50 9.6 9.6 0.2 2
1A9/ptx-10
CHEMBL614509
 IC50 9.59 9.59 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1A9 IC50 = 0.17 nM 9.77 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9 IC50 = 0.17 nM 9.77 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9/ptx-22 IC50 = 0.25 nM 9.6 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9/ptx-22 IC50 = 0.25 nM 9.6 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9/ptx-10 IC50 = 0.26 nM 9.59 Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth 16134928
1A9/ptx-10 IC50 = 0.26 nM 9.59 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