Compound Detail
CHEMBL431641
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CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL431641 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | UQRUMRPDWSULKH-FTRSABFQSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
776.9
MW (Da)
-1.42
ALogP
10
HBA
10
HBD
301.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.51
Ki 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 7.9 | 7.9 | 12.7 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 7.51 | 7.51 | 30.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KA | 126.0 | nm | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 12.7 | nM | 7.9 | The compound was tested for competition binding with [3H]NKA against the CHO cel... | 10425111 |
| Substance-K receptor | IC50 | = | 30.9 | nM | 7.51 | Inhibitory activity against human Tachykinin receptor 2 | 10425111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425111 | 10.1021/jm9807151 | Substance-K receptor | 3 |
| 10425111 | 10.1021/jm9807151 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine