Compound Detail
CHEMBL423291
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COc1ccccc1CNC[C@@H](C)n1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O
Basic Information
| ChEMBL ID | CHEMBL423291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCBZABVVDVASTO-GOSISDBHSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
4.82
ALogP
7
HBA
1
HBD
74.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.43
IC50 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.43 | 8.12 | 3.7 | 3 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 3.7 | nM | 8.43 | Binding affinity at human GnRH receptor | 18419112 |
| Gonadotropin-releasing hormone receptor | Ki | = | 3.9 | nM | 8.41 | Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,... | 14971906 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 5.7 | nM | 8.24 | In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releas... | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 30.0 | nM | 7.52 | In vivo inhibition of monkey Gonadotropin-releasing hormone receptor | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 7900.0 | nM | 5.1 | 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 |
| 18419112 | 10.1021/jm701249f | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine