Compound Detail
CHEMBL503052
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CC(C)C[C@H](C[C@@H](O)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 | CHEMBL503052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCPYOJSLSJRNKG-YNJWEERUSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
800.0
MW (Da)
2.14
ALogP
7
HBA
10
HBD
257.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.37
IC50 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KiSS-1 receptor CHEMBL5413 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| KiSS-1 receptor CHEMBL5413 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 54.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KiSS-1 receptor | EC50 | = | 4.3 | nM | 8.37 | Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kis... | 19007202 |
| KiSS-1 receptor | IC50 | = | 5.7 | nM | 8.24 | Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membr... | 19007202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19007202 | 10.1021/jm800930w | KiSS-1 receptor | 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 |
Data from ChEMBL 36 via Core Engine