Compound Detail

CHEMBL312249

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COc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL312249
Phase	Preclinical
Structure Type	MOL
InChI Key	FECAGPZNMVGWPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

3.67

ALogP

HBA

HBD

80.5

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UV4 CHEMBL612800	IC50	7.84	7.52	14.5	2
CHO-AA8 CHEMBL614555	IC50	6.33	6.27	470.0	2

Parameter	Value	Units	Species
T1/2	14.0	hr	Cricetulus griseus
T1/2	5.2	hr	Cricetulus griseus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UV4	IC50	=	14.5	nM	7.84	Inhibitory concentration required to reduce cell density in UV-4 cells to 50% of...	2909741
UV4	IC50	=	63.0	nM	7.2	Inhibitory ativity to reduce cell density by 50% of repair deffective mutant UV-...	2909741
CHO-AA8	IC50	=	470.0	nM	6.33	Inhibitory activity against aerobic growth of AA8 cells.	8691448
CHO-AA8	IC50	=	616.0	nM	6.21	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
8691448	10.1021/jm9600104	Unchecked	3
1479583	10.1021/jm00104a008	CHO-AA8	2
2909741	10.1021/jm00121a007	UV4	2
8691448	10.1021/jm9600104	CHO-AA8	2
2909736	10.1021/jm00121a006	No relevant target	2
2909736	10.1021/jm00121a006	ADMET	2
2909736	10.1021/jm00121a006	Unchecked	2
1479583	10.1021/jm00104a008	ADMET	1
2909741	10.1021/jm00121a007	CHO-AA8	1
8691448	10.1021/jm9600104	Mus musculus	1
8691448	10.1021/jm9600104	EMT6	1
2909736	10.1021/jm00121a006	Nucleic Acid	1
2909736	10.1021/jm00121a006	CHO	1

Data from ChEMBL 36 via Core Engine