Compound Detail
CHEMBL5086475
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COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CN)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5086475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVACSMXOECADHD-ONETYKQFSA-N |
1
Targets
3
Activities
2
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1409.7
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas.
EC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 30.31 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1358.93 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 85.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 12.4 | nM | Rattus norvegicus |
| F | 0.45 | % | Rattus norvegicus |
| T1/2 | 5.9 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier organic anion transporter family member 1B1 | EC50 | = | 600.0 | nM | 6.22 | Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as red... | 34704436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34704436 | 10.1021/acs.jmedchem.1c01599 | ADMET | 11 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Unchecked | 5 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Proprotein convertase subtilisin/kexin type 9 | 3 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine