Compound Detail
CHEMBL3195681
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CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3195681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXUSIJOVPNGAQQ-ALZGGJCBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
2.83
ALogP
8
HBA
1
HBD
124.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Troponin, cardiac muscle CHEMBL2095202 | EC50 | 6.78 | 6.78 | 164.6 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.47 | 6.46 | 335.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Troponin, cardiac muscle | EC50 | = | 164.57 | nM | 6.78 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Unchecked | EC50 | = | 335.14 | nM | 6.47 | PUBCHEM_BIOASSAY: Counterscreen for activators of the calcium sensitivity of car... | - |
| Unchecked | EC50 | = | 359.0 | nM | 6.45 | PUBCHEM_BIOASSAY: HCS for Compounds that Up-Regulate Insulin Promoter Activity i... | - |
Data from ChEMBL 36 via Core Engine