Compound Detail
CHEMBL279885
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
CCC(CC)N[C@@H](C)Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
Basic Information
| ChEMBL ID | CHEMBL279885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXNZETLDJXINSZ-INIZCTEOSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.63
ALogP
6
HBA
1
HBD
65.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.39
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.39 | 7.545 | 4.1 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 5.12 | 5.12 | 7600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 110.0 | ng.hr.mL-1 | Mus musculus |
| CL | 129.0 | mL.min-1.kg-1 | Mus musculus |
| F | 8.2 | % | Mus musculus |
| T1/2 | 0.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 4.1 | nM | 8.39 | Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,... | 14971906 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 14.0 | nM | 7.85 | In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releas... | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 200.0 | nM | 6.7 | In vivo inhibition of monkey Gonadotropin-releasing hormone receptor | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 7600.0 | nM | 5.12 | In vivo inhibition of rat Gonadotropin-releasing hormone receptor | 14971906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14971906 | 10.1021/jm030472z | Gonadotropin-releasing hormone receptor | 4 |
| 14971906 | 10.1021/jm030472z | Mus musculus | 4 |
Data from ChEMBL 36 via Core Engine