Compound Detail
CHEMBL48249
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O=C(Nc1ccncn1)c1cc2c(OCC[C@@H]3CCCCN3)c(-c3ccc(Cl)s3)c(O)nc2cc1Cl
Basic Information
| ChEMBL ID | CHEMBL48249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXGMYHMZLYZLFN-AWEZNQCLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.5
MW (Da)
5.93
ALogP
8
HBA
3
HBD
109.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | IC50 | = | 3.9 | nM | 8.41 | Inhibition of recombinant human Gonadotropin-releasing hormone receptor | 10937733 |
| Unchecked | IC50 | = | 53.0 | nM | 7.28 | Compound was evaluated for its antagonism in CHO cells expressing the human rece... | 10937733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937733 | 10.1016/s0960-894x(00)00318-8 | Gonadotropin-releasing hormone receptor | 1 |
| 10937733 | 10.1016/s0960-894x(00)00318-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine