Compound Detail
CHEMBL3197404
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CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O
Basic Information
| ChEMBL ID | CHEMBL3197404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDASVUOBQIGKGC-HOYZAGQZSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
1.50
ALogP
9
HBA
2
HBD
167.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Troponin, cardiac muscle CHEMBL2095202 | EC50 | 6.25 | 6.25 | 565.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.08 | 5.92 | 829.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Troponin, cardiac muscle | EC50 | = | 565.38 | nM | 6.25 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Unchecked | EC50 | = | 829.0 | nM | 6.08 | PUBCHEM_BIOASSAY: HCS for Compounds that Up-Regulate Insulin Promoter Activity i... | - |
| Unchecked | EC50 | = | 1724.0 | nM | 5.76 | PUBCHEM_BIOASSAY: Counterscreen for activators of the calcium sensitivity of car... | - |
Data from ChEMBL 36 via Core Engine