Compound Detail
CHEMBL22314
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CCc1ccc(CN[C@@H](C)Cn2c(=O)c(-c3cccc(OC)c3F)c(C)n(Cc3c(F)cccc3F)c2=O)o1
Basic Information
| ChEMBL ID | CHEMBL22314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZTZDGWFNHWZGV-KRWDZBQOSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
4.79
ALogP
7
HBA
1
HBD
78.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
IC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 7.82 | 7.82 | 15.0 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 15.0 | nM | 7.82 | Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,... | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 15.0 | nM | 7.82 | In vivo inhibition of monkey Gonadotropin-releasing hormone receptor | 14971906 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 27.0 | nM | 7.57 | In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releas... | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 4900.0 | nM | 5.31 | 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 |
Data from ChEMBL 36 via Core Engine