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Compound Detail

CHEMBL194867

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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)[C@@H](O)CC(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194867
Phase Preclinical
Structure Type MOL
InChI Key VRYGQKIVLMBMGY-CDGZLMSPSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

491.7
MW (Da)
4.96
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.57
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 C27H41NO5S
MW 491.69
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 1.80

Activity Summary

IC50 6 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1A9
CHEMBL614075
 IC50 9.6 9.6 0.2 2
1A9/ptx-22
CHEMBL613858
 IC50 8.7 8.7 2.0 2
1A9/ptx-10
CHEMBL614509
 IC50 8.05 8.05 9.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1A9 IC50 = 0.25 nM 9.6 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9 IC50 = 0.25 nM 9.6 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9/ptx-22 IC50 = 2.0 nM 8.7 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9/ptx-22 IC50 = 2.0 nM 8.7 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9/ptx-10 IC50 = 9.0 nM 8.05 Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth 16134928
1A9/ptx-10 IC50 = 9.0 nM 8.05 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