Compound Detail
CHEMBL1311198
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Basic Information
| ChEMBL ID | CHEMBL1311198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBQUGQKOZBTLIO-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
5.80
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.54
IC50 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Troponin, cardiac muscle CHEMBL2095202 | EC50 | 5.54 | 5.54 | 2918.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.97 | 4.96 | 10700.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.94 | 4.94 | 11412.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Troponin, cardiac muscle | EC50 | = | 2918.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Unchecked | IC50 | = | 10700.0 | nM | 4.97 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 11300.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | EC50 | = | 11412.0 | nM | 4.94 | PUBCHEM_BIOASSAY: Counterscreen for activators of the calcium sensitivity of car... | - |
Data from ChEMBL 36 via Core Engine