Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL182619

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)c1nccs1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182619
Phase Preclinical
Structure Type MOL
InChI Key WYISQCKXGKXPAA-WMBTUWJCSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

540.8
MW (Da)
4.85
ALogP
6
HBA
2
HBD
91.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H44N4O3S
MW 540.77
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.83

Activity Summary

IC50 3 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.25 6.25 565.0 1
KB 3-1
CHEMBL614590
 IC50 6.24 5.995 582.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 565.0 nM 6.25 Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell li... 15261301
KB 3-1 IC50 = 582.0 nM 6.24 Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell li... 15261301
KB 3-1 IC50 = 1787.0 nM 5.75 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