Compound Detail

CHEMBL218612

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C=CCCC(=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(OCC=C)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL218612
Phase	Preclinical
Structure Type	MOL
InChI Key	WARSHCCFPOWMKL-OFSAWIQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

950.0

MW (Da)

5.25

ALogP

HBA

HBD

230.5

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	C53H59NO15
MW	950.05
Aromatic Rings	3
Heavy Atoms	69
NP-Likeness	1.62

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	5.6	5.6	2520.0	1
PC-3 CHEMBL390	IC50	5.58	5.58	2600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	2520.0	nM	5.6	Cytotoxicity against A2780 cell line	17263521
PC-3	IC50	=	2600.0	nM	5.58	Cytotoxicity against PC3 cell line by MTT assay	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