Compound Detail

CHEMBL4096693

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C[C@H]1[C@@H](CCCOC(=O)NCCCCNC(=O)OCCC[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4096693
Phase	Preclinical
Structure Type	MOL
InChI Key	SXAXRYKKMZEEPO-QKBAYODKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

793.0

MW (Da)

7.28

ALogP

HBA

HBD

150.5

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	C42H68N2O12
MW	793.01
Aromatic Rings	0
Heavy Atoms	56
NP-Likeness	1.23

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	5.44	5.44	3600.0	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	=	3600.0	nM	5.44	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