Compound Detail
CHEMBL120844
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O=C1O[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL120844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPUMLQVRNXWYSA-KRWDZBQOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.3
MW (Da)
5.30
ALogP
3
HBA
1
HBD
62.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.6 | 7.595 | 25.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 25.0 | nM | 7.6 | Antagonist activity at NK1 receptor | 21413804 |
| Substance-P receptor | IC50 | = | 25.7 | nM | 7.59 | Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... | 9733486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
| 21413804 | 10.1021/jm1016285 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine