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Compound Detail

CHEMBL5632990

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

Basic Information

ChEMBL ID CHEMBL5632990
Phase Preclinical
Structure Type MOL
InChI Key UENVEARJCLSOMK-KXLRGOCOSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

817.9
MW (Da)
3.45
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 C45H55NO13
MW 817.93
Aromatic Rings 2
Heavy Atoms 59
NP-Likeness 2.01

Activity Summary

IC50 4 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.96 8.23 1.1 2
A2780
CHEMBL614004
 IC50 8.92 8.92 1.2 1
Unchecked
CHEMBL612545
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1.1 nM 8.96 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37490800
A2780 IC50 = 1.2 nM 8.92 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 37490800
HeLa IC50 = 32.0 nM 7.5 Antiproliferative activity against human HeLa cells overexpressing betaIII-tubul... 37490800
Unchecked IC50 = 190.0 nM 6.72 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 12
37490800 10.1016/j.ejmech.2023.115668 MDA-MB-231 7
37490800 10.1016/j.ejmech.2023.115668 ADMET 6
37490800 10.1016/j.ejmech.2023.115668 Unchecked 5
37490800 10.1016/j.ejmech.2023.115668 HeLa 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