Compound Detail
CHEMBL16180
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CC(C)C[C@@H]1NC(=O)[C@@H]2CNC(=O)C[C@H](NC(=O)[C@H](C)CNC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL16180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYKUVFWRJUHGJW-HFDYSIKMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
714.8
MW (Da)
-0.29
ALogP
7
HBA
8
HBD
219.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL4554 | Kd | 9.65 | 9.65 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Kd | = | 0.2239 | nM | 9.65 | pA2 value against Tachykinin receptor 2 in rat vas deferens | 9871726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871726 | 10.1016/s0960-894x(98)00178-4 | Substance-K receptor | 4 |
Data from ChEMBL 36 via Core Engine