Compound Detail
CHEMBL347891
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CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2cccc(Cl)c2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1
Basic Information
| ChEMBL ID | CHEMBL347891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRMFBPOHKMSMRD-OCZFFWILSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
718.4
MW (Da)
8.14
ALogP
5
HBA
1
HBD
85.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.4 | nM | 8.85 | Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor ... | - |
| Unchecked | IC50 | = | 210.0 | nM | 6.68 | 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