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Compound Detail

CHEMBL182422

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

Basic Information

ChEMBL ID CHEMBL182422
Phase Preclinical
Structure Type MOL
InChI Key HTOZTDPNNYZTSI-XDZOPTLVSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

535.8
MW (Da)
5.25
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H49N3O3
MW 535.77
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.05

Activity Summary

IC50 3 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 7.8 7.26 16.0 2
KB
CHEMBL398
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 16.0 nM 7.8 Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell li... 15261301
KB IC50 = 22.0 nM 7.66 Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell li... 15261301
KB 3-1 IC50 = 190.0 nM 6.72 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