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Compound Detail

CHEMBL1879523

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CC(C)=NNc1cnnc2ccc([N+](=O)[O-])cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1879523
Phase Preclinical
Structure Type MOL
InChI Key KXGLYSCVSAHRQN-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

245.2
MW (Da)
2.35
ALogP
6
HBA
1
HBD
93.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11N5O2
MW 245.24
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.94

Activity Summary

IC50 4 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.31 5.0333 4850.0 3
H9c2
CHEMBL614576
 IC50 5.05 5.05 8804.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4850.0 nM 5.31 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 8804.0 nM 5.05 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 12167.0 nM 4.92 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine