Compound Detail
CHEMBL53901
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Basic Information
| ChEMBL ID | CHEMBL53901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEMJJXJCZVQVTB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
4.10
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095229 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 2.2 | nM | 8.66 | Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by t... | - |
| Voltage-gated L-type calcium channel | IC50 | = | 5500.0 | nM | 5.26 | Antagonistic activity at L-type calcium channel by displacement of [3H]diltiazem... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80531-X | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(01)80531-X | Voltage-gated L-type calcium channel | 1 |
Data from ChEMBL 36 via Core Engine