Compound Detail
CHEMBL3717389
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Basic Information
| ChEMBL ID | CHEMBL3717389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZINWPUFMQUFWBV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
4.88
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Relaxin receptor 1 CHEMBL1293316 | EC50 | 6.73 | 6.585 | 188.0 | 2 |
| HEK293 CHEMBL614818 | EC50 | 4.73 | 4.73 | 18800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 28.87 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Relaxin receptor 1 | EC50 | = | 188.0 | nM | 6.73 | Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase i... | 30006176 |
| Relaxin receptor 1 | EC50 | = | 362.2 | nM | 6.44 | Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation o... | - |
| HEK293 | EC50 | = | 18800.0 | nM | 4.73 | Cytotoxicity against HEK293 cells assessed as reduction in cell viability by mea... | 30006176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30006176 | 10.1016/j.ejmech.2018.06.008 | Relaxin receptor 1 | 2 |
| 30006176 | 10.1016/j.ejmech.2018.06.008 | ADMET | 2 |
| 30006176 | 10.1016/j.ejmech.2018.06.008 | No relevant target | 1 |
| 30006176 | 10.1016/j.ejmech.2018.06.008 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine