Compound Detail

CHEMBL5633337

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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)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5633337
Phase	Preclinical
Structure Type	MOL
InChI Key	VSPBSIRXFSUJKS-LOCAJJPSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

789.9

MW (Da)

2.82

ALogP

HBA

HBD

215.2

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C43H51NO13
MW	789.88
Aromatic Rings	2
Heavy Atoms	57
NP-Likeness	2.09

Activity Summary

IC50 4 meas. best 8.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	8.59	7.82	2.6	2
A2780 CHEMBL614004	IC50	7.92	7.92	12.0	1
Unchecked CHEMBL612545	IC50	6.1	6.1	790.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	2.6	nM	8.59	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	37490800
A2780	IC50	=	12.0	nM	7.92	Antiproliferative activity against human A2780 cells assessed as inhibition of c...	37490800
HeLa	IC50	=	90.0	nM	7.05	Antiproliferative activity against human HeLa cells overexpressing betaIII-tubul...	37490800
Unchecked	IC50	=	790.0	nM	6.1	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	9
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	A2780	1

Data from ChEMBL 36 via Core Engine