Compound Detail

CHEMBL437730

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C=CCc1ccccc1[C@H](NC(=O)c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(=O)C=C)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL437730
Phase	Preclinical
Structure Type	MOL
InChI Key	SIMISEONRBFSNK-OEDNWNMQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

906.0

MW (Da)

4.63

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	C51H55NO14
MW	905.99
Aromatic Rings	3
Heavy Atoms	66
NP-Likeness	1.84

Activity Summary

IC50 2 meas. best 6.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.26	6.26	550.0	1
A2780 CHEMBL614004	IC50	5.89	5.89	1300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	550.0	nM	6.26	Cytotoxicity against PC3 cell line by MTT assay	17263521
A2780	IC50	=	1300.0	nM	5.89	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