Compound Detail
CHEMBL43912
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O=C(N[C@H]1CCN(C(=O)c2cc(Cl)cc(Cl)c2)[C@H](Cc2ccccc2)C1)c1ccnc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL43912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDKSGROGHXKFIS-BJKOFHAPSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.4
MW (Da)
6.19
ALogP
3
HBA
1
HBD
62.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.0 | 7.66 | 10.0 | 2 |
| U373 MG CHEMBL615024 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Substance-K receptor CHEMBL4815 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina | - |
| U373 MG | IC50 | = | 24.0 | nM | 7.62 | Compound was tested for inhibition of substance P induced phosphatidyl inositol ... | - |
| Substance-P receptor | IC50 | = | 48.0 | nM | 7.32 | Compound was tested for inhibition of NK1 receptor from gerbil midbrain | - |
| Neuromedin-K receptor | IC50 | = | 3300.0 | nM | 5.48 | Compound was tested for inhibition of [125I]eledoisin radioligand binding to NK3... | - |
| Substance-K receptor | IC50 | = | 4500.0 | nM | 5.35 | Compound was tested for inhibition of [125I]NKA radioligand binding to NK2 recep... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00287-9 | Substance-P receptor | 2 |
| - | 10.1016/0960-894X(96)00287-9 | U373 MG | 1 |
| - | 10.1016/0960-894X(96)00287-9 | Substance-K receptor | 1 |
| - | 10.1016/0960-894X(96)00287-9 | Neuromedin-K receptor | 1 |
| - | 10.1016/0960-894X(96)00287-9 | Gerbillinae | 1 |
Data from ChEMBL 36 via Core Engine