Compound Detail

CHEMBL4086522

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COC(=O)N(CCCCNC(=O)OCCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)CCCNC(=O)OCCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4086522
Phase	Preclinical
Structure Type	MOL
InChI Key	WUYPWUSYLMSMOL-JBGUDFAGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

908.1

MW (Da)

7.74

ALogP

HBA

HBD

180.0

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	C47H77N3O14
MW	908.14
Aromatic Rings	0
Heavy Atoms	64
NP-Likeness	0.97

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.0	6.0	1000.0	1
HUVEC CHEMBL613979	IC50	5.92	5.92	1200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1000.0	nM	6.0	Cytotoxicity against human MCF7 cells assessed as reduction in cell number after...	28549888
HUVEC	IC50	=	1200.0	nM	5.92	Cytotoxicity against HUVEC assessed as reduction in cell number after 48 hrs by ...	28549888

Literature References

PubMed	DOI	Target Context	# Activities
28549888	10.1016/j.bmc.2017.05.018	MCF7	8
28549888	10.1016/j.bmc.2017.05.018	HUVEC	2
28549888	10.1016/j.bmc.2017.05.018	Chorioallantoic membrane	1

Data from ChEMBL 36 via Core Engine