Compound Detail
CHEMBL42205
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Basic Information
| ChEMBL ID | CHEMBL42205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFALWTGZIJAUPP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
323.3
MW (Da)
3.78
ALogP
1
HBA
1
HBD
43.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) CHEMBL2221347 | IC50 | 8.05 | 6.875 | 9.0 | 2 |
| Intermediate conductance calcium-activated potassium channel protein 4 CHEMBL4305 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 773.18 | nM | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) | IC50 | = | 9.0 | nM | 8.05 | Selectivity for gardos channel; (Gardos channel vs 2000 nM for the cardiac IKs c... | 11356099 |
| Intermediate conductance calcium-activated potassium channel protein 4 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-st... | 18232633 |
| Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Iks current KvLQT1 potassium channel | 11356099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18232633 | 10.1021/jm070663s | Mus musculus | 6 |
| 18232633 | 10.1021/jm070663s | Rattus norvegicus | 4 |
| 11356099 | 10.1021/jm000484+ | Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) | 2 |
| 18232633 | 10.1021/jm070663s | Liver | 1 |
| 18232633 | 10.1021/jm070663s | No relevant target | 1 |
| 18232633 | 10.1021/jm070663s | Cytochrome P450 3A4 | 1 |
| 18232633 | 10.1021/jm070663s | Intermediate conductance calcium-activated potassium channel protein 4 | 1 |
Data from ChEMBL 36 via Core Engine