Compound Detail

CHEMBL507444

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COc1cccc(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL507444
Phase	Preclinical
Structure Type	MOL
InChI Key	FBMWNFAJQCUUTC-QCPQBSTPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

884.0

MW (Da)

3.82

ALogP

HBA

HBD

239.8

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C46H61NO16
MW	883.99
Aromatic Rings	1
Heavy Atoms	63
NP-Likeness	1.83

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.0	8.77	1.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1.0	nM	9.0	Cytotoxicity against Pgp deficient human LCC6 cells after 72 hrs by sulforhodami...	18465846
NON-PROTEIN TARGET	IC50	=	1.0	nM	9.0	Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ...	19239240
NON-PROTEIN TARGET	IC50	=	2.9	nM	8.54	Cytotoxicity against multidrug resistant Pgp expressing human LCC6 cells after 7...	18465846
NON-PROTEIN TARGET	IC50	=	2.9	nM	8.54	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