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Compound Detail

CHEMBL182669

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

Basic Information

ChEMBL ID CHEMBL182669
Phase Preclinical
Structure Type MOL
InChI Key HYXZKJBWXBYYHE-UVAGCALHSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.7
MW (Da)
3.50
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H45N3O3
MW 459.68
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.45

Activity Summary

IC50 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.35 6.35 447.0 1
KB 3-1
CHEMBL614590
 IC50 6.34 6.07 454.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 447.0 nM 6.35 Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell li... 15261301
KB 3-1 IC50 = 454.0 nM 6.34 Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell li... 15261301
KB 3-1 IC50 = 1594.0 nM 5.8 Compound was tested for cytotoxicity against paclitaxel resistant KB-V1 cell lin... 15261301

Literature References

PubMed DOI Target Context # Activities
15261301 10.1016/j.bmcl.2004.05.005 KB 3-1 2
15261301 10.1016/j.bmcl.2004.05.005 Beta tubulin 1
15261301 10.1016/j.bmcl.2004.05.005 KB 1

Data from ChEMBL 36 via Core Engine