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Compound Detail

CHEMBL182109

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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)SCc1ccc(OC)cc1)C(C)(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182109
Phase Preclinical
Structure Type MOL
InChI Key GGCCPPXPAKCCNU-FGDWRFNJSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

611.9
MW (Da)
5.27
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H49N3O5S
MW 611.85
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness 0.88

Activity Summary

IC50 3 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 7.23 6.435 58.8 2
KB
CHEMBL398
 IC50 7.03 7.03 93.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 58.8 nM 7.23 Compound was tested for the cytotoxicity against KB-3-1 cell line 15261296
KB IC50 = 93.7 nM 7.03 Compound was tested for the cytotoxicity against KB-8-5 cell line expressing P-g... 15261296
KB 3-1 IC50 = 2291.0 nM 5.64 Compound was tested for the cytotoxicity against KB-V1 cell line expressing P-gl... 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