Compound Detail
CHEMBL4279774
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Basic Information
| ChEMBL ID | CHEMBL4279774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDURKOGJFOYENC-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names
Molecular Properties
425.0
MW (Da)
6.65
ALogP
4
HBA
0
HBD
36.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B CHEMBL4478 | IC50 | 9.0 | 8.14 | 1.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1498.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 298.84 | nM | Rattus norvegicus |
| F | 36.0 | % | Rattus norvegicus |
| T1/2 | 15.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decr... | 30337231 |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 16.0 | nM | 7.8 | Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) express... | 30337231 |
| Voltage-dependent N-type calcium channel subunit alpha-1B | IC50 | = | 24.0 | nM | 7.62 | Inhibition of low frequency stimulation-induced Cav2.2 (unknown origin) expresse... | 30337231 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human ERG | 30337231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30337231 | 10.1016/j.bmcl.2018.10.007 | Rattus norvegicus | 9 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5303304 | U2OS | 8 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 5 |
| 30337231 | 10.1016/j.bmcl.2018.10.007 | Voltage-dependent N-type calcium channel subunit alpha-1B | 4 |
| 30337231 | 10.1016/j.bmcl.2018.10.007 | ADMET | 4 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | G/T mismatch-specific thymine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| 30337231 | 10.1016/j.bmcl.2018.10.007 | Voltage-gated L-type calcium channel | 1 |
| 30337231 | 10.1016/j.bmcl.2018.10.007 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine