Compound Detail
CHEMBL3085404
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCC3)c2=O)c1F.Cl
Basic Information
| ChEMBL ID | CHEMBL3085404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSTWQTBSAACIGV-RSAXXLAASA-N |
| Parent Compound | CHEMBL179600 |
| Active Moiety | CHEMBL179600 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
3.99
ALogP
6
HBA
1
HBD
65.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.3 | 7.68 | 5.0 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 5.0 | nM | 8.3 | Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,... | 14971906 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 10.0 | nM | 8.0 | In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releas... | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 87.0 | nM | 7.06 | In vivo inhibition of monkey Gonadotropin-releasing hormone receptor | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 2200.0 | nM | 5.66 | 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