Compound Detail

CHEMBL5632754

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C/C=C(/CC(=O)OC)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5632754
Phase	Preclinical
Structure Type	MOL
InChI Key	JVUFMWIHDMUDFS-FWPJGBRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

847.9

MW (Da)

2.36

ALogP

HBA

HBD

241.5

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H53NO15
MW	847.91
Aromatic Rings	2
Heavy Atoms	61
NP-Likeness	2.06

Activity Summary

IC50 4 meas. best 5.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.96	5.45	1100.0	2
A2780 CHEMBL614004	IC50	5.66	5.66	2200.0	1
Unchecked CHEMBL612545	IC50	4.32	4.32	48000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	37490800
A2780	IC50	=	2200.0	nM	5.66	Antiproliferative activity against human A2780 cells assessed as inhibition of c...	37490800
HeLa	IC50	=	11600.0	nM	4.94	Antiproliferative activity against human HeLa cells overexpressing betaIII-tubul...	37490800
Unchecked	IC50	=	48000.0	nM	4.32	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