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Compound Detail

CHEMBL312975

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Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)c3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312975
Phase Preclinical
Structure Type MOL
InChI Key OTZKWZWFTBATFL-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.97
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O2
MW 338.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.20

Activity Summary

IC50 4 meas. best 8.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UV4
CHEMBL612800
 IC50 8.78 8.44 1.6 2
CHO-AA8
CHEMBL614555
 IC50 7.28 7.2 53.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - hr Cricetulus griseus
T1/2 0.99 hr Cricetulus griseus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UV4 IC50 = 1.65 nM 8.78 Inhibitory concentration required to reduce cell density in UV-4 cells to 50% of... 2909741
UV4 IC50 = 8.0 nM 8.1 Inhibitory ativity to reduce cell density by 50% of repair deffective mutant UV-... 2909741
CHO-AA8 IC50 = 53.0 nM 7.28 Inhibitory activity against aerobic growth of AA8 cells. 8691448
CHO-AA8 IC50 = 76.0 nM 7.12 Inhibitory activity to reduce cell density by 50% of AA8 cells under aerobic con... 2909741

Literature References

PubMed DOI Target Context # Activities
2909741 10.1021/jm00121a007 ADMET 5
2909741 10.1021/jm00121a007 Unchecked 3
2909741 10.1021/jm00121a007 UV4 2
8691448 10.1021/jm9600104 CHO-AA8 2
8691448 10.1021/jm9600104 Unchecked 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
8691448 10.1021/jm9600104 Mus musculus 1
2909736 10.1021/jm00121a006 Nucleic Acid 1
2909736 10.1021/jm00121a006 CHO 1

Data from ChEMBL 36 via Core Engine