Compound Detail
CHEMBL23729
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccc3)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL23729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGZRDFCFZJLDGT-SFHVURJKSA-N |
2
Targets
5
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.64
ALogP
6
HBA
1
HBD
65.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.6
IC50 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 7.6 | 7.05 | 25.0 | 3 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 81.3 | mL.min-1.kg-1 | Mus musculus |
| F | 3.0 | % | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
| Vd | 7.9 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 25.0 | nM | 7.6 | Binding affinity evaluated by the ability to inhibit des-Gly10[125I]Tyr5,D-Leu6,... | 14971906 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 38.0 | nM | 7.42 | In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releas... | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 51.0 | nM | 7.29 | Binding affinity towards human gonadotropin releasing hormone receptor using des... | 15214774 |
| Gonadotropin-releasing hormone receptor | Ki | = | 550.0 | nM | 6.26 | In vivo inhibition of monkey Gonadotropin-releasing hormone receptor | 14971906 |
| Gonadotropin-releasing hormone receptor | Ki | = | 25000.0 | nM | 4.6 | 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 |
| 15214774 | 10.1021/jm049791w | Mus musculus | 4 |
| 15214774 | 10.1021/jm049791w | Gonadotropin-releasing hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine