Compound Detail
CHEMBL444664
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[C@H](CCCNC(=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 | CHEMBL444664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTRIMPIOJZGKFB-XWRHLKSWSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
784.0
MW (Da)
3.17
ALogP
6
HBA
9
HBD
237.2
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 8.6
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KiSS-1 receptor CHEMBL5413 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| KiSS-1 receptor CHEMBL5413 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 45.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KiSS-1 receptor | IC50 | = | 1.2 | nM | 8.92 | Displacement of [125I]kisspeptin-15 from human GPR54 expressed in CHO cell membr... | 19007202 |
| KiSS-1 receptor | EC50 | = | 2.5 | nM | 8.6 | Agonist activity at human GPR54 expressed in CHO cells assessed as effect on kis... | 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