Compound Detail
CHEMBL45883
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Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnccn4)cc3c2OCCC2CCCCN2)c1
Basic Information
| ChEMBL ID | CHEMBL45883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSZUEUSSCFWRMD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.0
MW (Da)
5.83
ALogP
7
HBA
3
HBD
109.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.9 | nM | 9.05 | Inhibition of recombinant human Gonadotropin-releasing hormone receptor | 10937733 |
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Compound was evaluated for its antagonism in CHO cells expressing the human rece... | 10937733 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 97.0 | nM | 7.01 | Compound was evaluated for its antagonism in rat primary pituitary cell assay (r... | 10937733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937733 | 10.1016/s0960-894x(00)00318-8 | Gonadotropin-releasing hormone receptor | 2 |
| 10937733 | 10.1016/s0960-894x(00)00318-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine