Compound Detail
CHEMBL3747715
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[3H]CC([3H])C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL3747715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQHNWOOVOKYJNL-MKLILLOJSA-N |
| Parent Compound | CHEMBL3747822 |
| Active Moiety | CHEMBL3747822 |
1
Targets
7
Activities
1
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
2.25
ALogP
5
HBA
7
HBD
187.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 7 meas. best 10.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 1 CHEMBL4777 | Kd | 10.59 | 10.2471 | 0.0 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.583 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 1 | Kd | = | 0.026 | nM | 10.59 | Binding affinity to NPY1R in human SK-N-MC cells assessed as kinetically derived... | 26466164 |
| Neuropeptide Y receptor type 1 | Kd | = | 0.04 | nM | 10.4 | Binding affinity to NPY1R in human SK-N-MC cells | 26466164 |
| Neuropeptide Y receptor type 1 | Kd | = | 0.044 | nM | 10.36 | Binding affinity to NPY1R in human SK-N-MC cells after 90 mins | 26466164 |
| Neuropeptide Y receptor type 1 | Kd | = | 0.048 | nM | 10.32 | Binding affinity to NPY1R in human SK-N-MC cells by Scatchard plot analysis | 26466164 |
| Neuropeptide Y receptor type 1 | Kd | = | 0.074 | nM | 10.13 | Binding affinity to NPY1R in human MCF7 cells | 26466164 |
| Neuropeptide Y receptor type 1 | Kd | = | 0.083 | nM | 10.08 | Binding affinity to NPY1R in human MCF7-Y1 cells by Scatchard plot analysis | 26466164 |
| Neuropeptide Y receptor type 1 | Kd | = | 0.14 | nM | 9.85 | Binding affinity to NPY1R in human MCF7 cells after 90 mins by microbeta2 plate ... | 26466164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26466164 | 10.1021/acs.jmedchem.5b00925 | Neuropeptide Y receptor type 1 | 13 |
Data from ChEMBL 36 via Core Engine