Compound Detail
CHEMBL435367
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COc1cc(OC)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL435367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFTLOBQREFSYPO-IZZNHLLZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.26
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 92.0 | nM | 7.04 | 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