Compound Detail
CHEMBL295122
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Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3cnc4ccccc4c3)C[C@H]2Cc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL295122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UISKGTZVONGFBF-URLMMPGGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
5.86
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gerbillinae CHEMBL612671 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 7.52 | 7.34 | 30.0 | 2 |
| U373 MG CHEMBL615024 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gerbillinae | IC50 | = | 21.0 | nM | 7.68 | Tested for inhibition of thumping behavior in gerbils induced by iv administrati... | - |
| Substance-P receptor | IC50 | = | 30.0 | nM | 7.52 | Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina | - |
| Substance-P receptor | IC50 | = | 70.0 | nM | 7.16 | Compound was tested for inhibition of NK1 receptor from gerbil midbrain | - |
| U373 MG | IC50 | = | 210.0 | nM | 6.68 | Compound was tested for inhibition of substance P induced phosphatidyl inositol ... | - |
| Neuromedin-K receptor | IC50 | = | 10000.0 | nM | 5.0 | Compound was tested for inhibition of [125I]eledoisin radioligand binding to NK3... | - |
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