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Compound Detail

CHEMBL360439

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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)SC)C(C)(C)c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360439
Phase Preclinical
Structure Type MOL
InChI Key NQVAZURCCRHAPU-AEVAFVADSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

535.8
MW (Da)
3.70
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H45N3O5S
MW 535.75
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.19

Activity Summary

IC50 3 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 9.19 8.2 0.6 2
KB
CHEMBL398
 IC50 8.74 8.74 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 0.64 nM 9.19 Compound was tested for the cytotoxicity against KB-3-1 cell line 15261296
KB IC50 = 1.8 nM 8.74 Compound was tested for the cytotoxicity against KB-8-5 cell line expressing P-g... 15261296
KB 3-1 IC50 = 62.4 nM 7.21 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