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Compound Detail

CHEMBL310560

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Cc1cccc2c(NCCC[N+](C)(C)[O-])c3c([N+](=O)[O-])ccc(C)c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310560
Phase Preclinical
Structure Type MOL
InChI Key RXQQWJKAVMXZPL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
4.29
ALogP
5
HBA
1
HBD
91.1
PSA (Ų)
0.23
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 C20H24N4O3
MW 368.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO-AA8
CHEMBL614555
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-AA8 IC50 = 6800.0 nM 5.17 Inhibitory activity against aerobic growth of AA8 cells. 8691448

Literature References

PubMed DOI Target Context # Activities
8691448 10.1021/jm9600104 CHO-AA8 2
8691448 10.1021/jm9600104 Unchecked 2
8691448 10.1021/jm9600104 Mus musculus 1

Data from ChEMBL 36 via Core Engine