Compound Detail
CHEMBL101420
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Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2CC2CCCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL101420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPKCVXZPCSJVIT-WUFINQPMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
469.7
MW (Da)
6.59
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.51 | 6.51 | 309.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 310.0 | nM | 6.51 | Binding affinity against NK1 receptor by displacement of [3H]SP from bovine reti... | - |
| Substance-P receptor | IC50 | = | 309.03 | nM | 6.51 | Binding affinity was measured against the Tachykinin receptor 1 in bovine retina... | 9733486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00563-X | Substance-P receptor | 1 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine