Compound Detail
CHEMBL1725983
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COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(C)[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL1725983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGMHUQFANVKPAU-ZVHZXABRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
4.64
ALogP
7
HBA
3
HBD
138.7
PSA (Ų)
0.19
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Troponin, cardiac muscle CHEMBL2095202 | EC50 | 5.59 | 5.59 | 2574.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.03 | 5.03 | 9248.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Troponin, cardiac muscle | EC50 | = | 2574.0 | nM | 5.59 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Unchecked | EC50 | = | 9248.0 | nM | 5.03 | PUBCHEM_BIOASSAY: Counterscreen for activators of the calcium sensitivity of car... | - |
Data from ChEMBL 36 via Core Engine