Compound Detail

CHEMBL101478

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CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL101478
Phase	Preclinical
Structure Type	MOL
InChI Key	KBGYNIMZFLTVQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.6

MW (Da)

3.59

ALogP

HBA

HBD

127.1

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UV4 CHEMBL612800	IC50	5.46	5.2	3450.0	2
CHO-AA8 CHEMBL614555	IC50	4.37	4.37	43000.0	1

Parameter	Value	Units	Species
T1/2	18.0	hr	Cricetulus griseus
T1/2	8.4	hr	Cricetulus griseus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
UV4	IC50	=	3450.0	nM	5.46	Inhibitory concentration required to reduce cell density in UV-4 cells to 50% of...	2909741
UV4	IC50	=	11600.0	nM	4.94	Inhibitory ativity to reduce cell density by 50% of repair deffective mutant UV-...	2909741
CHO-AA8	IC50	=	43000.0	nM	4.37	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