Compound Detail
CHEMBL38824
DAPITANT 🧪 Phase II
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🧪 Phase II
COc1ccccc1[C@H](C)C(=O)N1C[C@@H]2[C@H](C1)C(c1ccccc1)(c1ccccc1)CC[C@@]2(O)c1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL38824 |
| Name | DAPITANT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | CCIWVEMVBWEMCY-RCFOMQFPSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
3
Known Names
Molecular Properties
561.7
MW (Da)
6.55
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 3 meas. best 5.85
Kd 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | Kd | 8.05 | 8.05 | 8.9 | 1 |
| Substance-P receptor CHEMBL4027 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | Kd | = | 8.913 | nM | 8.05 | Tested for antagonism of the contractile effect on guinea pig ileum preparations | - |
| Substance-P receptor | IC50 | = | 1400.0 | nM | 5.85 | Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding a... | - |
| Substance-P receptor | IC50 | = | 13000.0 | nM | 4.89 | Compound was tested for its affinity towards human Tachykinin receptor 1 in [3H]... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00277-Z | Substance-P receptor | 2 |
| - | 10.1016/S0960-894X(01)80178-5 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(01)80178-5 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine