Compound Detail
CHEMBL2112743
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C[C@@H](O[C@H]1OCCN(Cc2nn[nH]c2CN2CCCC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2112743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZCMEGCLHDHJRZ-CXAHNHKCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
601.6
MW (Da)
6.25
ALogP
6
HBA
1
HBD
66.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.21 | nM | 9.68 | In vitro inhibition of binding of [125I]-substance P to tachykinin receptor 1 | 11708932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11708932 | 10.1021/jm0109558 | Substance-P receptor | 1 |
| 11708932 | 10.1021/jm0109558 | Gerbillinae | 1 |
Data from ChEMBL 36 via Core Engine