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Compound Detail

CHEMBL5633002

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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)/C=C/C(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633002
Phase Preclinical
Structure Type MOL
InChI Key GYPJQBSJVSTYAX-NBESJLRYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

803.9
MW (Da)
3.06
ALogP
13
HBA
5
HBD
215.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H53NO13
MW 803.90
Aromatic Rings 2
Heavy Atoms 58
NP-Likeness 2.12

Activity Summary

IC50 4 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 9.15 8.25 0.7 2
A2780
CHEMBL614004
 IC50 8.74 8.74 1.8 1
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.7 nM 9.15 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37490800
A2780 IC50 = 1.8 nM 8.74 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 37490800
HeLa IC50 = 45.0 nM 7.35 Antiproliferative activity against human HeLa cells overexpressing betaIII-tubul... 37490800
Unchecked IC50 = 400.0 nM 6.4 Antiproliferative activity against multidrug-resistant human A2780AD cells asses... 37490800

Literature References

PubMed DOI Target Context # Activities
37490800 10.1016/j.ejmech.2023.115668 Tubulin 11
37490800 10.1016/j.ejmech.2023.115668 Unchecked 3
37490800 10.1016/j.ejmech.2023.115668 HeLa 2
37490800 10.1016/j.ejmech.2023.115668 MDA-MB-231 2
37490800 10.1016/j.ejmech.2023.115668 A2780 1
37490800 10.1016/j.ejmech.2023.115668 HCC1806 1
37490800 10.1016/j.ejmech.2023.115668 HCC1937 1
37490800 10.1016/j.ejmech.2023.115668 BT-549 1

Data from ChEMBL 36 via Core Engine