Compound Detail
CHEMBL48192
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Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCCCN2)cc(C)c1C
Basic Information
| ChEMBL ID | CHEMBL48192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQGVIIDLWCIUBJ-NRFANRHFSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
546.1
MW (Da)
6.14
ALogP
7
HBA
3
HBD
109.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 9.52 | 9.305 | 0.3 | 4 |
| Unchecked CHEMBL612545 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| CHO CHEMBL613853 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 4.4 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.3 | nM | 9.52 | Inhibitory concentration against binding of [125I]buserelin to human Gonadotropi... | 15026074 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.3 | nM | 9.52 | Inhibition of recombinant human Gonadotropin-releasing hormone receptor | 10937733 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.3 | nM | 9.52 | Binding affinity towards human gonadotropin releasing hormone receptor expressed... | 15482932 |
| CHO | IC50 | = | 2.2 | nM | 8.66 | In vitro inhibitory concentration against GnRH-stimulated phosphatidyl inositol ... | 15026074 |
| Unchecked | IC50 | = | 2.2 | nM | 8.66 | Compound was evaluated for its antagonism in CHO cells expressing the human rece... | 10937733 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 2.2 | nM | 8.66 | Inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells expr... | 15482932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15026074 | 10.1016/j.bmcl.2003.12.101 | Canis familiaris | 2 |
| 15482932 | 10.1016/j.bmcl.2004.08.056 | Gonadotropin-releasing hormone receptor | 2 |
| 15026074 | 10.1016/j.bmcl.2003.12.101 | Gonadotropin-releasing hormone receptor | 1 |
| 15026074 | 10.1016/j.bmcl.2003.12.101 | CHO | 1 |
| 10937733 | 10.1016/s0960-894x(00)00318-8 | Gonadotropin-releasing hormone receptor | 1 |
| 10937733 | 10.1016/s0960-894x(00)00318-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine