Compound Detail

CHEMBL437327

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C=CCOc1ccccc1[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	CHEMBL437327
Phase	Preclinical
Structure Type	MOL
InChI Key	DCKMLXWQODTBDA-OEDNWNMQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

922.0

MW (Da)

4.47

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	C51H55NO15
MW	921.99
Aromatic Rings	3
Heavy Atoms	67
NP-Likeness	1.70

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.55	5.55	2800.0	1
A2780 CHEMBL614004	IC50	4.75	4.75	17800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	2800.0	nM	5.55	Cytotoxicity against PC3 cell line by MTT assay	17263521
A2780	IC50	=	17800.0	nM	4.75	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