Compound Detail
CHEMBL1651828
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CSc1nc(-c2cccc(NCC(=O)NCc3cn(CCOCCOCCN=[N+]=[N-])nn3)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
Basic Information
| ChEMBL ID | CHEMBL1651828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDRLORATFRULNL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
682.8
MW (Da)
3.85
ALogP
14
HBA
4
HBD
220.0
PSA (Ų)
0.03
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lutropin-choriogonadotropic hormone receptor CHEMBL1854 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Follicle-stimulating hormone receptor CHEMBL2024 | EC50 | 6.4 | 6.4 | 397.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lutropin-choriogonadotropic hormone receptor | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at human LH receptor expressed in CHO-K1 cells assessed as stim... | 24900256 |
| Follicle-stimulating hormone receptor | EC50 | = | 397.0 | nM | 6.4 | Agonist activity at human FSHR receptor expressed in CHO-K1 cells assessed as st... | 24900256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900256 | 10.1021/ml100229v | Follicle-stimulating hormone receptor | 3 |
| 24900256 | 10.1021/ml100229v | Lutropin-choriogonadotropic hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine