Compound Detail
CHEMBL112466
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N(C)Cc3ccccn3)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL112466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACHAWAOSLYJAMP-LJQANCHMSA-N |
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
4.24
ALogP
7
HBA
0
HBD
69.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.3
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.3 | 8.014 | 5.0 | 5 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1700.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.5 | nM | 8.6 | Inhibition of GnRH-stimulated [Ca2+] influx | 12951116 |
| Gonadotropin-releasing hormone receptor | Ki | = | 5.0 | nM | 8.3 | Binding affinity towards cloned human Gonadotropin-releasing hormone receptor ex... | 15341961 |
| Gonadotropin-releasing hormone receptor | Ki | = | 5.5 | nM | 8.26 | Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand... | 12951116 |
| Gonadotropin-releasing hormone receptor | Ki | = | 5.5 | nM | 8.26 | Binding affinity was determined against human gonadotropin-releasing hormone rec... | 15713397 |
| Gonadotropin-releasing hormone receptor | Ki | = | 5.5 | nM | 8.26 | Binding affinity at human GnRH receptor | 18419112 |
| Gonadotropin-releasing hormone receptor | Ki | = | 102.0 | nM | 6.99 | Binding affinity towards monkey gonadotropin releasing hormone receptor | 12951116 |
| Gonadotropin-releasing hormone receptor | Ki | = | 21000.0 | nM | 4.68 | Binding affinity towards rat GnRH gonadotropin releasing hormone receptor | 12951116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12951116 | 10.1016/s0960-894x(03)00620-6 | Gonadotropin-releasing hormone receptor | 3 |
| 12951116 | 10.1016/s0960-894x(03)00620-6 | Unchecked | 1 |
| 15713397 | 10.1016/j.bmcl.2005.01.009 | Gonadotropin-releasing hormone receptor | 1 |
| 15341961 | 10.1016/j.bmcl.2004.07.022 | Gonadotropin-releasing hormone receptor | 1 |
| 15341961 | 10.1016/j.bmcl.2004.07.022 | ADMET | 1 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine