Compound Detail
CHEMBL135022
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Basic Information
| ChEMBL ID | CHEMBL135022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTQNEFOKTXXQKV-NNBQYGFHSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
296.4
MW (Da)
3.28
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.3
Ki 1 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 0.17 | nM | 9.77 | In vitro binding affinity against substance P (NK-1) receptor in human IM-9 cell... | 7527861 |
| Substance-P receptor | IC50 | = | 0.5 | nM | 9.3 | Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed... | 9804700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804700 | 10.1021/jm980299k | Substance-P receptor | 1 |
| 7527861 | 10.1021/jm00051a001 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine