Compound Detail
CHEMBL493565
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CCCCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
Basic Information
| ChEMBL ID | CHEMBL493565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHERMJLGZFYQCH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
484.7
MW (Da)
6.15
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 7.34 | 7.245 | 46.0 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 46.0 | nM | 7.34 | Displacement of [125I]-(D-Trp6)-GnRH from human GnRH receptor | 19251413 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 49.0 | nM | 7.31 | Displacement of [125I]-(D-Trp6)-GnRH from rat GnRH receptor | 19251413 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 71.0 | nM | 7.15 | Antagonist activity at human recombinant GnRH receptor expressed in HEK293 cells... | 19251413 |
| Unchecked | IC50 | = | 570.0 | nM | 6.24 | Reduction in leutinizing hormone release in (D-Trp6)-GnRH-stimulated rat primary... | 19251413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Gonadotropin-releasing hormone receptor | 3 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Cytochrome P450 2C9 | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Cytochrome P450 2D6 | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Cytochrome P450 3A4 | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Liver microsomes | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | No relevant target | 1 |
| 19251413 | 10.1016/j.bmcl.2009.02.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine