Compound Detail
CHEMBL3408733
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(C)C)C1=O
Basic Information
| ChEMBL ID | CHEMBL3408733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDLHJQVPQINMDT-PDHQKIGBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
876.9
MW (Da)
4.81
ALogP
7
HBA
7
HBD
207.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 6.13 | 6.13 | 743.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 743.0 | nM | 6.13 | Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 m... | 25544687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25544687 | 10.1016/j.ejmech.2014.12.033 | Substance-P receptor | 2 |
| 25544687 | 10.1016/j.ejmech.2014.12.033 | Mu-type opioid receptor | 2 |
| 25544687 | 10.1016/j.ejmech.2014.12.033 | Delta-type opioid receptor | 2 |
| 25544687 | 10.1016/j.ejmech.2014.12.033 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine