Compound Detail
CHEMBL95051
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Basic Information
| ChEMBL ID | CHEMBL95051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIPBPGRFGZKMEF-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
5.37
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL3942 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Histamine H1 receptor CHEMBL231 | IC50 | 8.14 | 7.5333 | 7.2 | 3 |
| Substance-K receptor CHEMBL2327 | IC50 | 5.47 | 5.47 | 3388.0 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 5.28 | 5.28 | 5200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 5.28 | nM | 8.28 | Antagonistic activity against Tachykinin receptor 1 | - |
| Histamine H1 receptor | IC50 | = | 7.23 | nM | 8.14 | Antagonistic activity against histamine H1 receptor | - |
| Histamine H1 receptor | IC50 | = | 59.0 | nM | 7.23 | Compound was evaluated for the antagonistic activity against H1 receptor | - |
| Histamine H1 receptor | IC50 | = | 59.0 | nM | 7.23 | Inhibitory concentration against histamine H1 receptor | 16220969 |
| Substance-K receptor | IC50 | = | 3388.0 | nM | 5.47 | Compound was evaluated for the antagonistic activity against Tachykinin receptor... | - |
| Substance-P receptor | IC50 | = | 5200.0 | nM | 5.28 | Compound was evaluated for the antagonistic activity against NK1 receptor | - |
| Substance-P receptor | IC50 | = | 5200.0 | nM | 5.28 | Inhibitory concentration against neurokinin NK1 receptor | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10097-X | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(97)10097-X | Substance-K receptor | 1 |
| - | 10.1016/S0960-894X(97)10097-X | Histamine H1 receptor | 1 |
| - | 10.1016/S0960-894X(97)10098-1 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(97)10098-1 | Histamine H1 receptor | 1 |
| 16220969 | 10.1021/jm058225d | Substance-P receptor | 1 |
| 16220969 | 10.1021/jm058225d | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine