Compound Detail
CHEMBL344847
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FC(F)(F)c1cc(COCC(c2ccccc2)N2CCN(CCCCc3nnn[nH]3)CC2)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL344847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLROGTSVMJUONC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
5.14
ALogP
6
HBA
1
HBD
70.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.2 | 8.2 | 6.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 6.31 | nM | 8.2 | Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells | 12565946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565946 | 10.1016/s0960-894x(02)00956-3 | Cavia porcellus | 4 |
| 12565946 | 10.1016/s0960-894x(02)00956-3 | No relevant target | 2 |
| 12565946 | 10.1016/s0960-894x(02)00956-3 | Substance-P receptor | 1 |
| 12565946 | 10.1016/s0960-894x(02)00956-3 | Caco-2 | 1 |
| 12565946 | 10.1016/s0960-894x(02)00956-3 | ADMET | 1 |
| 12565946 | 10.1016/s0960-894x(02)00956-3 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine