Compound Detail
CHEMBL3144999
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Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3144999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFOMNSILEPOUOI-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.35
ALogP
6
HBA
2
HBD
118.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.02
EC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein RecA CHEMBL1741171 | EC50 | 6.41 | 6.41 | 390.0 | 1 |
| Serine/threonine-protein phosphatase CHEMBL1293265 | IC50 | 5.02 | 5.02 | 9572.0 | 1 |
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164 | IC50 | 4.52 | 4.52 | 29894.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein RecA | EC50 | = | 390.0 | nM | 6.41 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Serine/threonine-protein phosphatase | IC50 | = | 9572.0 | nM | 5.02 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | IC50 | = | 29894.0 | nM | 4.52 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based bioche... | - |
Data from ChEMBL 36 via Core Engine