Compound Detail
CHEMBL2172356
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Basic Information
| ChEMBL ID | CHEMBL2172356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFFBEOUFULTFSB-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
3.21
ALogP
5
HBA
2
HBD
69.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.42
IC50 2 meas. best 6.0
Ki 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.42 | 6.42 | 380.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.34 | 6.34 | 456.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NADH-ubiquinone oxidoreductase chain 1 CHEMBL4497 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 380.0 | nM | 6.42 | Cytoprotection in diethyl maleate-treated human Friedreich's ataxia lymphocytes ... | 22883028 |
| NON-PROTEIN TARGET | EC50 | = | 456.0 | nM | 6.34 | Cytoprotective activity against BSO-induced cell death in human Friedreich's ata... | 24900738 |
| Unchecked | Ki | = | 700.0 | nM | 6.16 | Inhibition of NADH-ubiquinone oxidoreductase in bovine heart mitochondria after ... | 23313093 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of NADH-ubiquinone oxidoreductase in bovine heart mitochondria after ... | 23313093 |
| NADH-ubiquinone oxidoreductase chain 1 | IC50 | = | 2230.0 | nM | 5.65 | Inhibition Assay: Beef heart mitochondria were obtained by a large-scale procedu... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23313093 | 10.1016/j.bmc.2012.11.051 | Unchecked | 12 |
| 22883028 | 10.1016/j.bmc.2012.07.005 | Unchecked | 9 |
| 24900738 | 10.1021/ml400130z | Unchecked | 9 |
| 22883028 | 10.1016/j.bmc.2012.07.005 | CCRF-CEM | 4 |
| 23313093 | 10.1016/j.bmc.2012.11.051 | GM15850 | 3 |
| 23313093 | 10.1016/j.bmc.2012.11.051 | CCRF-CEM | 3 |
| 23313093 | 10.1016/j.bmc.2012.11.051 | NON-PROTEIN TARGET | 2 |
| 24900738 | 10.1021/ml400130z | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine