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Compound Detail

CHEMBL362056

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CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)S(C)(=O)=O)C(C)(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362056
Phase Preclinical
Structure Type MOL
InChI Key NSZCABKDWFYXOZ-PSRNMDMQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

537.7
MW (Da)
2.37
ALogP
6
HBA
3
HBD
132.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H43N3O6S
MW 537.72
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.16

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 6.75 6.75 177.8 1
KB
CHEMBL398
 IC50 6.23 6.23 588.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 177.8 nM 6.75 Compound was tested for the cytotoxicity against KB-3-1 cell line 15261296
KB IC50 = 588.8 nM 6.23 Compound was tested for the cytotoxicity against KB-8-5 cell line expressing P-g... 15261296

Literature References

PubMed DOI Target Context # Activities
15261296 10.1016/j.bmcl.2004.05.077 KB 3-1 2
15261296 10.1016/j.bmcl.2004.05.077 Beta tubulin 1
15261296 10.1016/j.bmcl.2004.05.077 KB 1

Data from ChEMBL 36 via Core Engine