Compound Detail

CHEMBL218523

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C=CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4cccc(C=C)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL218523
Phase	Preclinical
Structure Type	MOL
InChI Key	ISLOMXLUOXTVGT-MJZMOBIKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

892.0

MW (Da)

4.54

ALogP

HBA

HBD

221.3

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H53NO14
MW	891.97
Aromatic Rings	3
Heavy Atoms	65
NP-Likeness	1.83

Activity Summary

IC50 2 meas. best 6.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.5	6.5	320.0	1
A2780 CHEMBL614004	IC50	5.77	5.77	1700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	320.0	nM	6.5	Cytotoxicity against PC3 cell line by MTT assay	17263521
A2780	IC50	=	1700.0	nM	5.77	Cytotoxicity against A2780 cell line	17263521

Literature References

PubMed	DOI	Target Context	# Activities
17263521	10.1021/jm061071x	A2780	1
17263521	10.1021/jm061071x	PC-3	1
17263521	10.1021/jm061071x	Tubulin	1

Data from ChEMBL 36 via Core Engine