Compound Detail
CHEMBL2151147
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Basic Information
| ChEMBL ID | CHEMBL2151147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OURCOVUGQRXRTE-CQSZACIVSA-N |
2
Targets
5
Activities
2
Assay Types
16
PK Parameters
14
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
4.21
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Ki 1 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.5 | 6.61 | 31.3 | 2 |
| Voltage-dependent T-type calcium channel subunit alpha-1I CHEMBL5558 | IC50 | 6.58 | 5.75 | 264.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 30.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.3 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 1820.0 | nM | Homo sapiens |
| F | 23.0 | % | Canis lupus familiaris |
| F | 71.0 | % | Rattus norvegicus |
| F | 5.0 | % | Macaca mulatta |
| Fu | 0.155 | - | Canis lupus familiaris |
| Fu | 0.123 | - | Rattus norvegicus |
| Fu | 0.146 | - | Macaca mulatta |
| Fu | 0.032 | - | Homo sapiens |
| T1/2 | 0.81 | hr | Canis lupus familiaris |
| T1/2 | 0.24 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 0.53 | hr | Macaca mulatta |
| T1/2 | 0.2333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 5.5 | nM | 8.26 | Binding affinity to T-type calcium channel | 24900239 |
| Unchecked | IC50 | = | 31.3 | nM | 7.5 | Antagonist activity at depolarized T-type calcium channel by FLIPR assay | 24900239 |
| Voltage-dependent T-type calcium channel subunit alpha-1I | IC50 | = | 264.0 | nM | 6.58 | Antagonist activity at Cav3.3 at -80 mV holding potential by whole cell patch cl... | 24900239 |
| Unchecked | IC50 | = | 1918.0 | nM | 5.72 | Antagonist activity at hyperpolarized T-type calcium channel by FLIPR assay | 24900239 |
| Voltage-dependent T-type calcium channel subunit alpha-1I | IC50 | = | 12000.0 | nM | 4.92 | Antagonist activity at Cav3.3 at -100 mV holding potential by whole cell patch c... | 24900239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900239 | 10.1021/ml100170e | Rattus norvegicus | 8 |
| 24900239 | 10.1021/ml100170e | Unchecked | 7 |
| 24900239 | 10.1021/ml100170e | Canis familiaris | 4 |
| 24900239 | 10.1021/ml100170e | Rhesus monkey | 4 |
| 24900239 | 10.1021/ml100170e | Plasma | 3 |
| 24900239 | 10.1021/ml100170e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 24900239 | 10.1021/ml100170e | LLC-PK1 | 2 |
| 24900239 | 10.1021/ml100170e | Homo sapiens | 2 |
| 24900239 | 10.1021/ml100170e | Voltage-dependent T-type calcium channel subunit alpha-1I | 2 |
| 24900239 | 10.1021/ml100170e | Molecular identity unknown | 1 |
| 24900239 | 10.1021/ml100170e | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 24900239 | 10.1021/ml100170e | Liver microsomes | 1 |
| 24900239 | 10.1021/ml100170e | Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine