Compound Detail
CHEMBL434272
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COC(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1
Basic Information
| ChEMBL ID | CHEMBL434272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOLOWNIJLMHEPJ-CUBQBAPOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
4.46
ALogP
6
HBA
1
HBD
91.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 250.0 | nM | 6.6 | Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor ... | - |
| Unchecked | IC50 | = | 470.0 | nM | 6.33 | Inhibition of [3H]diltiazem binding to L-type calcium channels of rabbit skeleta... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00080-D | Substance-P receptor | 1 |
| - | 10.1016/0960-894X(95)00080-D | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine