Compound Detail
CHEMBL472833
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CC(C)C[C@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL472833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXILFLCUDLSQBZ-WHECAKDPSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
781.9
MW (Da)
2.94
ALogP
6
HBA
9
HBD
237.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.92
EC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KiSS-1 receptor CHEMBL5413 | IC50 | 9.92 | 9.92 | 0.1 | 2 |
| KiSS-1 receptor CHEMBL5413 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Neuropeptide FF receptor 1 CHEMBL5951 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Neuropeptide FF receptor 2 CHEMBL5952 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 38.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KiSS-1 receptor | IC50 | = | 0.12 | nM | 9.92 | Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membr... | 19007202 |
| KiSS-1 receptor | IC50 | = | 0.12 | nM | 9.92 | Displacement of [125I]kisspeptin-15 from GPR54 | 24900254 |
| KiSS-1 receptor | EC50 | = | 0.3 | nM | 9.52 | Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kis... | 19007202 |
| Neuropeptide FF receptor 1 | IC50 | = | 640.0 | nM | 6.19 | Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR1 after 2 hrs | 24900254 |
| Neuropeptide FF receptor 2 | IC50 | = | 2400.0 | nM | 5.62 | Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR2 after 2 hrs | 24900254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900254 | 10.1021/ml1002053 | Neuropeptide FF receptor 1 | 5 |
| 24900254 | 10.1021/ml1002053 | Neuropeptide FF receptor 2 | 4 |
| 19007202 | 10.1021/jm800930w | KiSS-1 receptor | 3 |
| 24900254 | 10.1021/ml1002053 | Unchecked | 3 |
| 19007202 | 10.1021/jm800930w | Matrix metalloproteinase-9 | 1 |
| 19007202 | 10.1021/jm800930w | 72 kDa type IV collagenase | 1 |
| 19007202 | 10.1021/jm800930w | Serum | 1 |
| 24900254 | 10.1021/ml1002053 | Galanin receptor type 1 | 1 |
| 24900254 | 10.1021/ml1002053 | Galanin receptor type 2 | 1 |
| 24900254 | 10.1021/ml1002053 | Galanin receptor type 3 | 1 |
| 24900254 | 10.1021/ml1002053 | Prolactin-releasing peptide receptor | 1 |
| 24900254 | 10.1021/ml1002053 | KiSS-1 receptor | 1 |
| 24900254 | 10.1021/ml1002053 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine