Compound Detail

CHEMBL3092637

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CCC(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3092637
Phase	Preclinical
Structure Type	MOL
InChI Key	LRULJASXHMVINL-BOWMDRDSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

807.9

MW (Da)

3.26

ALogP

HBA

HBD

224.4

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	C43H53NO14
MW	807.89
Aromatic Rings	2
Heavy Atoms	58
NP-Likeness	1.97

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	7.66	7.66	22.0	1
A549 CHEMBL392	IC50	7.52	7.52	30.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	22.0	nM	7.66	Cytotoxicity against human SKOV3 cells after 48 hrs by MTT assay	24269481
A549	IC50	=	30.0	nM	7.52	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	24269481

Literature References

PubMed	DOI	Target Context	# Activities
24269481	10.1016/j.bmcl.2013.10.007	SK-OV-3	1
24269481	10.1016/j.bmcl.2013.10.007	A549	1

Data from ChEMBL 36 via Core Engine