Compound Detail
CHEMBL105800
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Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc(Cl)cc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL105800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GITLLSKKQAZZKU-RRPNLBNLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
7.16
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 600.0 | nM | 6.22 | Binding affinity against NK1 receptor by displacement of [3H]SP from bovine reti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00563-X | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine