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Compound Detail

CHEMBL185116

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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)C)C(C)(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185116
Phase Preclinical
Structure Type MOL
InChI Key CNTMOLDWXSVYKD-ZUOPOVGWSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

473.7
MW (Da)
3.60
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H43N3O4
MW 473.66
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 1.50

Activity Summary

IC50 3 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 7.55 6.565 28.0 2
KB
CHEMBL398
 IC50 7.24 7.24 58.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 28.0 nM 7.55 Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell li... 15261301
KB IC50 = 58.0 nM 7.24 Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell li... 15261301
KB 3-1 IC50 = 2630.0 nM 5.58 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