Compound Detail

CHEMBL103637

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CN(C)CCCNc1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL103637
Phase	Preclinical
Structure Type	MOL
InChI Key	KDWXFOYQRQEDCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.8

MW (Da)

4.31

ALogP

HBA

HBD

71.3

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UV4 CHEMBL612800	IC50	9.21	8.845	0.6	2
CHO-AA8 CHEMBL614555	IC50	7.48	7.48	33.0	1

Parameter	Value	Units	Species
T1/2	4.3	hr	Cricetulus griseus
T1/2	0.68	hr	Cricetulus griseus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UV4	IC50	=	0.62	nM	9.21	Inhibitory concentration required to reduce cell density in UV-4 cells to 50% of...	2909741
UV4	IC50	=	3.3	nM	8.48	Inhibitory ativity to reduce cell density by 50% of repair deffective mutant UV-...	2909741
CHO-AA8	IC50	=	33.0	nM	7.48	Inhibitory activity to reduce cell density by 50% of AA8 cells under aerobic con...	2909741

PubMed	DOI	Target Context	# Activities
2909741	10.1021/jm00121a007	ADMET	5
2909741	10.1021/jm00121a007	Unchecked	3
2909741	10.1021/jm00121a007	UV4	2
2909736	10.1021/jm00121a006	No relevant target	2
2909736	10.1021/jm00121a006	ADMET	2
2909736	10.1021/jm00121a006	Unchecked	2
2909741	10.1021/jm00121a007	CHO-AA8	1
2909736	10.1021/jm00121a006	Nucleic Acid	1
2909736	10.1021/jm00121a006	CHO	1

Data from ChEMBL 36 via Core Engine