Compound Detail

CHEMBL453709

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COc1ccccc1CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL453709
Phase	Preclinical
Structure Type	MOL
InChI Key	ULMZGBGNHKPHEG-ROUNSZRCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

934.0

MW (Da)

4.66

ALogP

HBA

HBD

239.8

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H63NO16
MW	934.05
Aromatic Rings	2
Heavy Atoms	67
NP-Likeness	1.78

Activity Summary

IC50 4 meas. best 8.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.64	8.25	2.3	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2.3	nM	8.64	Cytotoxicity against Pgp deficient human LCC6 cells after 72 hrs by sulforhodami...	18465846
NON-PROTEIN TARGET	IC50	=	2.3	nM	8.64	Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ...	19239240
NON-PROTEIN TARGET	IC50	=	13.8	nM	7.86	Cytotoxicity against multidrug resistant Pgp expressing human LCC6 cells after 7...	18465846
NON-PROTEIN TARGET	IC50	=	13.8	nM	7.86	Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs	19239240

Literature References

PubMed	DOI	Target Context	# Activities
18465846	10.1021/jm800086e	NON-PROTEIN TARGET	2
19239240	10.1021/np8006556	NON-PROTEIN TARGET	2
18465846	10.1021/jm800086e	C6	1
19239240	10.1021/np8006556	Unchecked	1

Data from ChEMBL 36 via Core Engine