Compound Detail
CHEMBL395973
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COc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL395973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSZDNTDZDVKZQL-WJOKGBTCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
660.9
MW (Da)
4.93
ALogP
7
HBA
3
HBD
109.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.85 | 9.85 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.1413 | nM | 9.85 | Displacement of [125I]neurokinin A from human recombinant NK2 receptor | 17850056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17850056 | 10.1021/jm070289w | Substance-K receptor | 2 |
| 17850056 | 10.1021/jm070289w | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine