Compound Detail
CHEMBL102128
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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](Cc1ccc(Cl)cc1)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 | CHEMBL102128 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BVVNIFMQNVRCER-VPFUYYLISA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
811.4
MW (Da)
-0.77
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 5.46
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 5.85 | 5.85 | 1422.0 | 1 |
| Substance-K receptor CHEMBL2327 | IC50 | 5.46 | 5.46 | 3467.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KA | 2250.0 | nm | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 1422.0 | nM | 5.85 | The compound was tested for competition binding with [3H]NKA against the CHO cel... | 10425111 |
| Substance-K receptor | IC50 | = | 3467.37 | nM | 5.46 | 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