Compound Detail
CHEMBL1241348
FALDAPREVIR 🧪 Phase III
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🧪 Phase III
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1241348 |
| Name | FALDAPREVIR |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | LLGDPTDZOVKFDU-XUHJSTDZSA-N |
8
Targets
32
Activities
3
Assay Types
23
PK Parameters
20
Publications
4
Known Names
5
Indications
1
Mechanisms
Molecular Properties
869.8
MW (Da)
6.30
ALogP
11
HBA
4
HBD
198.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A inhibitor | INHIBITOR | Hepatitis C virus serine protease, NS3/NS4A | ✓ | ✓ |
Indications
Hepatitis C Hepatitis C, Chronic Virus Diseases HIV Infections Renal Insufficiency
ATC Classification
J05AP04
faldaprevir
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE
Activity Summary
EC50 14 meas. best 8.52
Ki 12 meas. best 9.01
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-structural protein 4b CHEMBL6066153 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 8.92 | 8.735 | 1.2 | 2 |
| Unchecked CHEMBL612545 | Ki | 8.92 | 8.0675 | 1.2 | 8 |
| Hepatitis C virus CHEMBL379 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 8.52 | 7.7657 | 3.0 | 14 |
| Non-structural protein 4b CHEMBL6066153 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sterol O-acyltransferase 2 CHEMBL2856 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Serine/threonine protein phosphatase PP2B-alpha catalytic subunit CHEMBL5278 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Cathepsin E CHEMBL1681627 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12177.76 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 7219.67 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 1417.84 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11307.92 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 7219.67 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 1348.25 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1348.25 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11307.92 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 34793.6 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3800.0 | nM | Canis lupus familiaris |
| Cmax | 2000.0 | nM | Macaca mulatta |
| Cmax | 410.0 | nM | Rattus norvegicus |
| Cmax | 400.0 | nM | Rattus norvegicus |
| F | 40.0 | % | Rattus norvegicus |
| MRT | 2.6 | hr | Macaca mulatta |
| MRT | 3.7 | hr | Canis lupus familiaris |
| MRT | 3.18 | hr | Rattus norvegicus |
| T1/2 | 3.217 | hr | Homo sapiens |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| Tmax | 0.83 | hr | Canis lupus familiaris |
| Tmax | 2.0 | hr | Macaca mulatta |
| Tmax | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine