Compound Detail
CHEMBL140745
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O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)[nH]1
Basic Information
| ChEMBL ID | CHEMBL140745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYADPUQVZFJTEM-RBUKOAKNSA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
520.4
MW (Da)
4.39
ALogP
5
HBA
2
HBD
83.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.15 | 10.15 | 0.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
| T1/2 | 9.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.07 | nM | 10.15 | Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed... | 9804700 |
| Substance-P receptor | IC50 | = | 0.07 | nM | 10.15 | Inhibition of NK1 receptor | 18570365 |
| Substance-P receptor | IC50 | = | 0.07 | nM | 10.15 | Antagonist activity at human neurokinin receptor 1 assessed as inhibition of 125... | 30243589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30243589 | 10.1016/j.bmcl.2018.09.016 | ADMET | 4 |
| 9804700 | 10.1021/jm980299k | Gerbillinae | 3 |
| 9804700 | 10.1021/jm980299k | Cavia porcellus | 2 |
| 9804700 | 10.1021/jm980299k | Substance-P receptor | 1 |
| 18570365 | 10.1021/jm800219f | Substance-P receptor | 1 |
| 18570365 | 10.1021/jm800219f | Cavia porcellus | 1 |
| 18570365 | 10.1021/jm800219f | Meriones unguiculatus | 1 |
| 30243589 | 10.1016/j.bmcl.2018.09.016 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine