Compound Detail
CHEMBL516479
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CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)cccc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL516479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCTTXJNUVGNBBQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.23
ALogP
5
HBA
3
HBD
100.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.26 | 8.11 | 5.5 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 7.5 | 7.445 | 32.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 355.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 200.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 47.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 41.43 | nM | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 5.8 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| Tmax | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 5.5 | nM | 8.26 | Displacement of [125I]-(D-Trp6)LHRH from human recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at human recombinant GnRH receptor assessed as reduction in ... | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 32.0 | nM | 7.5 | Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor | 18511284 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 41.0 | nM | 7.39 | Antagonist activity at recombinant GnRH receptor in CO2 asphyxiated rat primary ... | 18511284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18511284 | 10.1016/j.bmc.2008.05.024 | Rattus norvegicus | 9 |
| 18511284 | 10.1016/j.bmc.2008.05.024 | Gonadotropin-releasing hormone receptor | 4 |
| 18511284 | 10.1016/j.bmc.2008.05.024 | Liver microsomes | 1 |
| 18511284 | 10.1016/j.bmc.2008.05.024 | ADMET | 1 |
| 18511284 | 10.1016/j.bmc.2008.05.024 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine