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Compound Detail

CHEMBL3818166

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Cc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818166
Phase Preclinical
Structure Type MOL
InChI Key QEKQQNUUPAFXDI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.4
MW (Da)
3.96
ALogP
8
HBA
2
HBD
169.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14N6O6
MW 470.40
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 5.43 5.43 3730.0 1
Urease
CHEMBL4161
 IC50 5.23 5.23 5860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 3730.0 nM 5.43 Antiproliferative activity against human NCI-H157 cells assessed as cell growth ... -
Urease IC50 = 5860.0 nM 5.23 Inhibition of Jack bean urease assessed as production of ammonia after 30 mins b... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00529A Urease 2
- 10.1039/C5MD00529A Vero 1
- 10.1039/C5MD00529A NCI-H157 1

Data from ChEMBL 36 via Core Engine