Compound Detail
CHEMBL100379
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Basic Information
| ChEMBL ID | CHEMBL100379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJTBBHPPJLHWKQ-ULYATVDSSA-N |
2
Targets
6
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
3.69
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.75
EC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily KQT member 2 CHEMBL2476 | EC50 | 5.92 | 5.865 | 1200.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.75 | 4.7175 | 18000.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 84.0 | % | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| Tmax | 0.66 | hr | Rattus norvegicus |
| Vd | 3.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily KQT member 2 | EC50 | = | 1200.0 | nM | 5.92 | Effective concentration against Potassium voltage gated channel KQT-like subfami... | 12930139 |
| Potassium voltage-gated channel subfamily KQT member 2 | EC50 | = | 1550.0 | nM | 5.81 | Effective concentration against Potassium voltage gated channel, KQT-like subfam... | 12930139 |
| Cytochrome P450 3A4 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trif... | 12930139 |
| Cytochrome P450 3A4 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of recombinant human Cytochrome P450 3A4 using BFC [7-benzyloxy-4-tri... | 12930139 |
| Cytochrome P450 3A4 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trif... | 12930139 |
| Cytochrome P450 3A4 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trif... | 12930139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12930139 | 10.1021/jm034111v | Cytochrome P450 3A4 | 4 |
| 12930139 | 10.1021/jm034111v | Rattus norvegicus | 4 |
| 12930139 | 10.1021/jm034111v | Potassium voltage-gated channel subfamily KQT member 2 | 2 |
| 17489574 | 10.1021/jm060989l | Rattus norvegicus | 2 |
| 15139767 | 10.1021/jm0305826 | Potassium voltage-gated channel subfamily KQT member 2 | 1 |
| 12930139 | 10.1021/jm034111v | ADMET | 1 |
Data from ChEMBL 36 via Core Engine