Compound Detail
CHEMBL334721
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CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL334721 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CFDNUNSOUUFTQO-HPMAGDRPSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
760.9
MW (Da)
0.19
ALogP
8
HBA
8
HBD
219.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.21
IC50 2 meas. best 10.1
Ki 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2304405 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Substance-K receptor CHEMBL4554 | Kd | 8.21 | 8.21 | 6.2 | 2 |
| Substance-K receptor CHEMBL2647 | Kd | 7.63 | 7.63 | 23.4 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | IC50 | = | 0.079 | nM | 10.1 | Tested for binding affinity of compound against [125I]NKA binding to neurokinin-... | - |
| Substance-K receptor | Ki | = | 0.631 | nM | 9.2 | Binding affinity towards Tachykinin receptor 2 | 11063600 |
| Substance-K receptor | Kd | = | 6.166 | nM | 8.21 | pA2 value against Tachykinin receptor 2 in rat vas deferens | 9871726 |
| Substance-K receptor | Kd | = | 6.166 | nM | 8.21 | Compound was evaluated for antagonistic activity towards Tachykinin receptor 2 i... | 9873425 |
| Substance-K receptor | Kd | = | 23.44 | nM | 7.63 | Compound was evaluated for antagonistic activity towards Tachykinin receptor 2 a... | 9873425 |
| Substance-P receptor | IC50 | = | 800.0 | nM | 6.1 | Tested for binding affinity against [125I]BH-SP binding to neurokinin-1 (NK-1) r... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873425 | 10.1016/s0960-894x(98)00282-0 | Substance-K receptor | 8 |
| 9871726 | 10.1016/s0960-894x(98)00178-4 | Substance-K receptor | 4 |
| 11063600 | 10.1021/jm0010217 | Substance-K receptor | 2 |
| - | 10.1016/S0960-894X(96)00570-7 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(96)00570-7 | Substance-K receptor | 1 |
| - | 10.1016/S0960-894X(96)00570-7 | Neuromedin-K receptor | 1 |
| - | 10.1016/0960-894X(95)00254-Q | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine