Compound Detail
CHEMBL3344499
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C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCC(C#N)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL3344499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYDFPAWMYKBYLZ-HOXVUOHSSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1310.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 9.1
EC50 1 meas. best 7.54
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase B CHEMBL2075 | Kd | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | Kd | 9.1 | 9.1 | 0.8 | 1 |
| Peptidyl-prolyl cis-trans isomerase A CHEMBL1949 | Kd | 8.89 | 8.87 | 1.3 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase B | Kd | = | 0.8 | nM | 9.1 | Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclop... | - |
| Unchecked | Kd | = | 0.8 | nM | 9.1 | Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclop... | - |
| Peptidyl-prolyl cis-trans isomerase A | Kd | = | 1.3 | nM | 8.89 | Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclop... | - |
| Peptidyl-prolyl cis-trans isomerase A | Kd | = | 1.4 | nM | 8.85 | Binding affinity to human cyclophilin A by surface plasmon resonance method | 25310383 |
| Hepatitis C virus | EC50 | = | 29.0 | nM | 7.54 | Antiviral activity against HCV subtype 1b in human Huh7.5 cells expressing subge... | 25310383 |
| Solute carrier organic anion transporter family member 1B1 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescei... | 25310383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25310383 | 10.1021/jm500862r | Solute carrier organic anion transporter family member 1B1 | 1 |
| 25310383 | 10.1021/jm500862r | Hepatitis C virus | 1 |
| 25310383 | 10.1021/jm500862r | Peptidyl-prolyl cis-trans isomerase A | 1 |
Data from ChEMBL 36 via Core Engine