Compound Detail

CHEMBL4649913

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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@@H]3[C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c5ccccc5/C=C/CC(=O)O[C@]35CO[C@@H]5C[C@@H]2O)C(C)=C1C4(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4649913
Phase	Preclinical
Structure Type	MOL
InChI Key	KRDKNIRYPRQTEP-GVJDXXGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

877.9

MW (Da)

4.13

ALogP

HBA

HBD

221.3

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C49H51NO14
MW	877.94
Aromatic Rings	3
Heavy Atoms	64
NP-Likeness	1.82

Activity Summary

IC50 2 meas. best 9.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	9.3	9.3	0.5	1
PC-3 CHEMBL390	IC50	8.51	8.51	3.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	0.5	nM	9.3	Cytotoxicity against A2780 cell line	17263521
PC-3	IC50	=	3.1	nM	8.51	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