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Compound Detail

CHEMBL431391

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CC(N/C(=C\[N+](=O)[O-])Nc1cccc(C#N)c1)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431391
Phase Preclinical
Structure Type MOL
InChI Key WTZHCQHIMBUMLC-GXDHUFHOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.07
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N4O2
MW 288.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 6.5 6.5 316.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 316.23 nM 6.5 Concentration required to cause 50% inhibition of spontaneous activity in rat po... 1613756

Literature References

PubMed DOI Target Context # Activities
1613756 10.1021/jm00090a025 Rattus norvegicus 2
1613756 10.1021/jm00090a025 No relevant target 1

Data from ChEMBL 36 via Core Engine