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Compound Detail

CHEMBL196586

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C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196586
Phase Preclinical
Structure Type MOL
InChI Key NOXUROOVJQOVMX-NCNOSHIYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

475.7
MW (Da)
5.99
ALogP
6
HBA
1
HBD
76.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41NO4S
MW 475.70
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.60

Activity Summary

IC50 6 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1A9/ptx-22
CHEMBL613858
 IC50 8.33 8.33 4.7 2
1A9
CHEMBL614075
 IC50 8.0 8.0 10.1 2
1A9/ptx-10
CHEMBL614509
 IC50 7.76 7.76 17.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1A9/ptx-22 IC50 = 4.7 nM 8.33 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9/ptx-22 IC50 = 4.7 nM 8.33 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9 IC50 = 10.1 nM 8.0 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9 IC50 = 10.1 nM 8.0 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9/ptx-10 IC50 = 17.2 nM 7.76 Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth 16134928
1A9/ptx-10 IC50 = 17.2 nM 7.76 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