Compound Detail
CHEMBL503705
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COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](c3ccccc3)N(C)CCCC(=O)O)c2=O)c1F
Basic Information
| ChEMBL ID | CHEMBL503705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSTWFLYMZFXJLL-SANMLTNESA-N |
2
Targets
2
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
645.6
MW (Da)
5.88
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.16
Ki 1 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 385.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 26.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 916.93 | nM | Rattus norvegicus |
| F | 3.7 | % | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Vd | 3.2 | L.kg-1 | Rattus norvegicus |
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 | Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor... | 19006286 |
| Cytochrome P450 3A4 | IC50 | = | 69000.0 | nM | 4.16 | Inhibition of CYP3A4 | 19006286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19006286 | 10.1021/jm8006454 | Rattus norvegicus | 7 |
| 19006286 | 10.1021/jm8006454 | Gonadotropin-releasing hormone receptor | 2 |
| 19006286 | 10.1021/jm8006454 | Caco-2 | 2 |
| 19006286 | 10.1021/jm8006454 | Cytochrome P450 3A4 | 1 |
| 19006286 | 10.1021/jm8006454 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine