Compound Detail
CHEMBL1091579
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CCn1cc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL1091579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFAITHRNRONGKR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
3.49
ALogP
7
HBA
1
HBD
78.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.64 | 8.47 | 2.3 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 8.24 | 7.41 | 5.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 2.3 | nM | 8.64 | Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scinti... | 20236823 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 5.0 | nM | 8.3 | Antagonist activity at human recombinant GNRH receptor assessed as inhibition of... | 20236823 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 5.7 | nM | 8.24 | Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintill... | 20236823 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 260.0 | nM | 6.58 | Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibiti... | 20236823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20236823 | 10.1016/j.bmcl.2010.02.099 | Gonadotropin-releasing hormone receptor | 4 |
| 20236823 | 10.1016/j.bmcl.2010.02.099 | No relevant target | 1 |
| 20236823 | 10.1016/j.bmcl.2010.02.099 | ADMET | 1 |
| 20236823 | 10.1016/j.bmcl.2010.02.099 | Liver microsomes | 1 |
| 20236823 | 10.1016/j.bmcl.2010.02.099 | Cytochrome P450 2C9 | 1 |
| 20236823 | 10.1016/j.bmcl.2010.02.099 | Cytochrome P450 2D6 | 1 |
| 20236823 | 10.1016/j.bmcl.2010.02.099 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine