Compound Detail
CHEMBL5194101
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COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(S(F)(F)(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5194101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDRWWKJURUZOFS-XOGKYOQESA-N |
8
Targets
22
Activities
2
Assay Types
5
PK Parameters
16
Publications
0
Known Names
Molecular Properties
682.7
MW (Da)
7.83
ALogP
5
HBA
3
HBD
114.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 16 meas. best 10.8
IC50 6 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Relaxin receptor 1 CHEMBL1293316 | EC50 | 10.8 | 9.735 | 0.0 | 12 |
| Relaxin receptor 1 CHEMBL4739859 | EC50 | 6.7 | 6.7 | 199.5 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Leucine-rich repeat-containing G-protein coupled receptor 4 CHEMBL6067594 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.77 | 4.4567 | 17000.0 | 3 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Lutropin-choriogonadotropic hormone receptor CHEMBL1854 | EC50 | 4.34 | 4.34 | 46000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 61.0 | mL.min-1.g-1 | Homo sapiens |
| F | 11.0 | % | Rattus norvegicus |
| Fu | 0.0015 | - | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine