Compound Detail
CHEMBL32248
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL32248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOFIHHRIGQKWJP-DQEYMECFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.22
ALogP
4
HBA
4
HBD
126.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 5.38 | 5.205 | 4200.0 | 2 |
| Substance-K receptor CHEMBL2304405 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 4200.0 | nM | 5.38 | Inhibitory activity against binding of [125I]Bolton-Hunter SP to tachykinin NK-1... | - |
| Substance-K receptor | IC50 | = | 5200.0 | nM | 5.28 | Binding affinity towards Tachykinin receptor 2 using [125I]iodohistidyl-NKA (0.1... | - |
| Substance-P receptor | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of [125I]BH-SP binding to tachykinin NK1 receptor in human IM-9 cells | - |
| Neuromedin-K receptor | IC50 | = | 9300.0 | nM | 5.03 | Binding affinity towards Tachykinin receptor 3 using [125I]-[Mephe7] NKB as radi... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80821-0 | Substance-P receptor | 1 |
| - | 10.1016/0960-894X(95)00582-E | Substance-P receptor | 1 |
| - | 10.1016/0960-894X(95)00582-E | Neuromedin-K receptor | 1 |
| - | 10.1016/0960-894X(95)00254-Q | Neuromedin-K receptor | 1 |
| - | 10.1016/0960-894X(95)00254-Q | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine