Compound Detail
CHEMBL413245
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Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(-c4nnn[nH]4)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL413245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIISZZHGLCYZHX-HSZRJFAPSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
659.7
MW (Da)
6.70
ALogP
5
HBA
3
HBD
102.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 9.7 | 9.46 | 0.2 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.82 | 8.82 | 1.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1290.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2473.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6502.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.2 | nM | 9.7 | Binding affinity at rat GnRH receptor | 18419112 |
| Gonadotropin-releasing hormone receptor | Ki | = | 0.2 | nM | 9.7 | Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR | 17521908 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.6 | nM | 9.22 | Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimul... | 17521908 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-... | 17521908 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 1.5 | nM | 8.82 | Binding affinity at human GnRH receptor | 18419112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17521908 | 10.1016/j.bmcl.2007.05.009 | Gonadotropin-releasing hormone receptor | 5 |
| 17521908 | 10.1016/j.bmcl.2007.05.009 | Rattus norvegicus | 3 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine