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Compound Detail

CHEMBL185381

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CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CCC[C@@H]1C(=O)NCCc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185381
Phase Preclinical
Structure Type MOL
InChI Key VTHWRXDEYBXLGB-VFFUSFMMSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

673.9
MW (Da)
4.86
ALogP
5
HBA
3
HBD
110.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H59N5O4
MW 673.94
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness 0.54

Activity Summary

IC50 3 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 8.19 6.985 6.4 2
KB
CHEMBL398
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 6.4 nM 8.19 Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell li... 15261301
KB IC50 = 21.0 nM 7.68 Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell li... 15261301
KB 3-1 IC50 = 1673.0 nM 5.78 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