Compound Detail

CHEMBL4649912

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COc1cccc(C(=O)O[C@H]2[C@@H]3[C@]45CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](C[C@]2(O)C3(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2CCCC(=O)O5)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4649912
Phase	Preclinical
Structure Type	MOL
InChI Key	DPVJKYOCLHLCTQ-LEPVCIIKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

906.0

MW (Da)

4.16

ALogP

HBA

HBD

239.8

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C48H59NO16
MW	905.99
Aromatic Rings	2
Heavy Atoms	65
NP-Likeness	1.53

Activity Summary

IC50 2 meas. best 9.31

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	9.31	9.31	0.5	1
PC-3 CHEMBL390	IC50	8.89	8.89	1.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	0.49	nM	9.31	Cytotoxicity against A2780 cell line	17263521
PC-3	IC50	=	1.3	nM	8.89	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