Compound Detail
CHEMBL41057
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FC(F)(F)c1cc(CN2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL41057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCHZSHRRZWMRFQ-RRPNLBNLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
7.64
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 880.0 | nM | 6.06 | Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00287-9 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine