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

CHEMBL5633843

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
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)CBr)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633843
Phase Preclinical
Structure Type MOL
InChI Key HXKBWXXPMRDSEF-UKXSNLRASA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

828.7
MW (Da)
2.25
ALogP
13
HBA
5
HBD
215.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H46BrNO13
MW 828.71
Aromatic Rings 2
Heavy Atoms 55
NP-Likeness 2.02

Activity Summary

IC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.38 5.38 4200.0 1
HeLa
CHEMBL399
 IC50 5.3 4.98 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 37490800
HeLa IC50 = 5000.0 nM 5.3 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37490800
HeLa IC50 = 22000.0 nM 4.66 Antiproliferative activity against human HeLa cells overexpressing betaIII-tubul... 37490800

Literature References

PubMed DOI Target Context # Activities
37490800 10.1016/j.ejmech.2023.115668 Tubulin 8
37490800 10.1016/j.ejmech.2023.115668 Unchecked 2
37490800 10.1016/j.ejmech.2023.115668 HeLa 2
37490800 10.1016/j.ejmech.2023.115668 A2780 1

Data from ChEMBL 36 via Core Engine