Compound Detail
CHEMBL1800668
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COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
Basic Information
| ChEMBL ID | CHEMBL1800668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQQDOLKHWXDVHM-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
635.7
MW (Da)
4.97
ALogP
9
HBA
2
HBD
106.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 10.1 | 9.5625 | 0.1 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.08 | nM | 10.1 | Antagonist activity at human GnRH receptor expressed in CHO cells assessed as in... | 21657270 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.1 | nM | 10.0 | Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed... | 21657270 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 0.5 | nM | 9.3 | Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed... | 21657270 |
| Gonadotropin-releasing hormone receptor | IC50 | = | 1.4 | nM | 8.85 | Antagonist activity at human GnRH receptor expressed in CHO cells assessed as in... | 21657270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21657270 | 10.1021/jm200216q | Gonadotropin-releasing hormone receptor | 6 |
| 21657270 | 10.1021/jm200216q | No relevant target | 1 |
| 21657270 | 10.1021/jm200216q | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine