Compound Detail
CHEMBL446978
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CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(Cc7cccnc7)c6c5)CC4)cccc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL446978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJBINAQGDWQBRE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
5.30
ALogP
7
HBA
2
HBD
102.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.25 | 8.05 | 5.6 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 7.33 | 7.245 | 47.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 5.6 | nM | 8.25 | Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor | 19271735 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 14.0 | nM | 7.85 | Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-Gn... | 19271735 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 47.0 | nM | 7.33 | Displacement of [D-Trp6]-GnRH from rat recombinant GnRH receptor | 19271735 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 69.0 | nM | 7.16 | Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [... | 19271735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19271735 | 10.1021/jm801572m | Gonadotropin-releasing hormone receptor | 4 |
| 19271735 | 10.1021/jm801572m | No relevant target | 1 |
| 19271735 | 10.1021/jm801572m | Liver microsomes | 1 |
| 19271735 | 10.1021/jm801572m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine