Compound Detail
CHEMBL3718400
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O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OCC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3718400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJPVGGQIVOIEAF-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
5.43
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Relaxin receptor 1 CHEMBL1293316 | EC50 | 7.17 | 7.07 | 67.0 | 2 |
| HEK293 CHEMBL614818 | EC50 | 4.53 | 4.53 | 29700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 1.667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Relaxin receptor 1 | EC50 | = | 67.0 | nM | 7.17 | Agonist activity at human RXFP1 expressed in HEK293 cells assessed as increase i... | 30006176 |
| Relaxin receptor 1 | EC50 | = | 107.3 | nM | 6.97 | Agonist activity at RXFP1 receptor in human THP1 cells assessed as stimulation o... | - |
| HEK293 | EC50 | = | 29700.0 | nM | 4.53 | 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