Compound Detail
CHEMBL1770752
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Basic Information
| ChEMBL ID | CHEMBL1770752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVWQTSFYXZCHPE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
3.61
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Ki 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Acid-sensing ion channel 3 CHEMBL5368 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
| Vd | 3.5 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 700.0 | nM | 6.16 | Binding affinity to human ERG | 21257308 |
| Acid-sensing ion channel 3 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of ac... | 21257308 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Cav1.2 | 21257308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21257308 | 10.1016/j.bmcl.2010.12.115 | Rattus norvegicus | 3 |
| 21257308 | 10.1016/j.bmcl.2010.12.115 | Plasma | 2 |
| 21257308 | 10.1016/j.bmcl.2010.12.115 | Acid-sensing ion channel 3 | 1 |
| 21257308 | 10.1016/j.bmcl.2010.12.115 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 21257308 | 10.1016/j.bmcl.2010.12.115 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21257308 | 10.1016/j.bmcl.2010.12.115 | No relevant target | 1 |
| 21257308 | 10.1016/j.bmcl.2010.12.115 | Cytochrome P450 3A4 | 1 |
| 21257308 | 10.1016/j.bmcl.2010.12.115 | Cytochrome P450 2C9 | 1 |
| 21257308 | 10.1016/j.bmcl.2010.12.115 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine