Compound Detail
CHEMBL99792
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FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nc[nH]n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL99792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHYXMPLEGVKQIW-FPOVZHCZSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
484.4
MW (Da)
5.76
ALogP
4
HBA
1
HBD
54.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL4027 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 9.7 | 9.68 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 18.0 | % | Rattus norvegicus |
| Vd | 2.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.18 | nM | 9.74 | Antagonism of NK1 receptor in rat liver microsomes. | - |
| Substance-P receptor | IC50 | = | 0.1995 | nM | 9.7 | Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... | 9733486 |
| Substance-P receptor | IC50 | = | 0.22 | nM | 9.66 | Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expr... | 8709125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709125 | 10.1021/jm9506534 | Rattus norvegicus | 21 |
| - | 10.1016/S0960-894X(97)10118-4 | Unchecked | 3 |
| - | 10.1016/S0960-894X(97)10118-4 | Substance-P receptor | 1 |
| 8709125 | 10.1021/jm9506534 | Substance-P receptor | 1 |
| 8709125 | 10.1021/jm9506534 | Unchecked | 1 |
| 8709125 | 10.1021/jm9506534 | Cavia porcellus | 1 |
| 8709125 | 10.1021/jm9506534 | Mustela putorius furo | 1 |
| 8709125 | 10.1021/jm9506534 | ADMET | 1 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine