Compound Detail

CHEMBL3290748

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CNC(=O)NCCOCC[n+]1ccc2c(C)c3c(c(C)c2c1)c1cc(O)ccc1n3C.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3290748
Phase	Preclinical
Structure Type	MOL
InChI Key	KFCIVSZCZMKLJD-UHFFFAOYSA-N
Parent Compound	CHEMBL3306993
Active Moiety	CHEMBL3306993

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

3.04

ALogP

HBA

HBD

79.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mus musculus CHEMBL375	IC50	5.8	5.8	1600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.57	5.39	2700.0	2

Parameter	Value	Units	Species
Ka	4.5	10'5/M	-
Ka	21.2	10'5/M	-
Ka	21.2	10'5/M	-
Ka	11.5	10'5/M	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mus musculus	IC50	=	1600.0	nM	5.8	Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability...	28063783
NON-PROTEIN TARGET	IC50	=	2700.0	nM	5.57	Cytotoxicity against mouse Sarcoma 180 cells assessed as reduction in cell viabi...	28063783
NON-PROTEIN TARGET	IC50	=	6200.0	nM	5.21	Cytotoxicity against human HeLaS3 cells assessed as cell viability after 24 to 7...	24863982

PubMed	DOI	Target Context	# Activities
28063783	10.1016/j.bmc.2016.12.031	Unchecked	6
24863982	10.1016/j.ejmech.2014.05.032	NON-PROTEIN TARGET	1
28063783	10.1016/j.bmc.2016.12.031	NON-PROTEIN TARGET	1
28063783	10.1016/j.bmc.2016.12.031	Mus musculus	1

Data from ChEMBL 36 via Core Engine