Compound Detail
CHEMBL1255794
APLAVIROC 🧪 Phase III
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🧪 Phase III
CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL1255794 |
| Name | APLAVIROC |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | GWNOTCOIYUNTQP-FQLXRVMXSA-N |
4
Targets
4
Activities
2
Assay Types
7
PK Parameters
14
Publications
5
Known Names
Molecular Properties
577.7
MW (Da)
4.58
ALogP
6
HBA
3
HBD
119.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 3 meas. best 10.0
Kd 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| C-C chemokine receptor type 5 CHEMBL3676 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2101.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 3413.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2006.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 6065.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 5840.0 | ng.hr.mL-1 | Homo sapiens |
| F | 30.0 | % | Macaca mulatta |
| T1/2 | 3.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 0.1 | nM | 10.0 | Antiviral activity against R5 tropic Human immunodeficiency virus 1 | 22931505 |
| C-C chemokine receptor type 5 | IC50 | = | 0.4 | nM | 9.4 | Displacement of [125I]-RANTES from CCR5 in mouse NIH/3T3 cells after 1 hr | 29425816 |
| C-C chemokine receptor type 5 | Kd | = | 3.0 | nM | 8.52 | Binding affinity to CCR5 | 22931505 |
| Unchecked | IC50 | = | 5.8 | nM | 8.24 | Inhibition of CXCR4-Y251A mutant (unknown origin) | 28165741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18070967 | 10.1128/aac.00821-07 | Homo sapiens | 6 |
| 21128663 | 10.1021/jm100978n | Human immunodeficiency virus 1 | 3 |
| 18070967 | 10.1128/aac.00821-07 | Rattus norvegicus | 2 |
| 26948801 | 10.1016/j.drudis.2016.02.015 | Homo sapiens | 2 |
| 18070967 | 10.1128/aac.00821-07 | Human immunodeficiency virus 1 | 1 |
| 18070967 | 10.1128/aac.00821-07 | Monkey | 1 |
| 21624500 | 10.1016/j.drudis.2011.05.007 | Hepatotoxicity | 1 |
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 1 |
| 22931505 | 10.1021/jm300682j | Rhesus monkey | 1 |
| 22931505 | 10.1021/jm300682j | Human immunodeficiency virus 1 | 1 |
| 22931505 | 10.1021/jm300682j | C-C chemokine receptor type 5 | 1 |
| 22931505 | 10.1021/jm300682j | No relevant target | 1 |
| 29425816 | 10.1016/j.ejmech.2018.01.085 | C-C chemokine receptor type 5 | 1 |
| 28165741 | 10.1021/acs.jmedchem.6b01309 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine