Compound Detail
CHEMBL2110727
CENICRIVIROC 🧪 Phase III
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🧪 Phase III
CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL2110727 |
| Name | CENICRIVIROC |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | PNDKCRDVVKJPKG-WHERJAGFSA-N |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
14
Publications
3
Known Names
8
Indications
2
Mechanisms
Molecular Properties
697.0
MW (Da)
8.74
ALogP
7
HBA
1
HBD
91.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| C-C chemokine receptor type 5 antagonist | ANTAGONIST | C-C chemokine receptor type 5 | ✓ | ✓ |
| C-C chemokine receptor type 2 antagonist | ANTAGONIST | C-C chemokine receptor type 2 | ✓ | ✓ |
Indications
Non-alcoholic Fatty Liver Disease Non-alcoholic Fatty Liver Disease Severe Acute Respiratory Syndrome Cholangitis, Sclerosing HIV Infections HIV Infections Infections Liver Diseases
Activity Summary
IC50 5 meas. best 9.6
EC50 1 meas. best 10.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 10.21 | 10.21 | 0.1 | 1 |
| C-C chemokine receptor type 5 CHEMBL3676 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| C-C chemokine receptor type 7 CHEMBL4594 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.23 | 8.23 | 5.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 35.0 | hr | Homo sapiens |
| T1/2 | 30.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.061 | nM | 10.21 | Antiviral activity against Human immunodeficiency virus 1 clinical isolate | 22931505 |
| C-C chemokine receptor type 5 | IC50 | = | 0.25 | nM | 9.6 | Displacement of [125I]-RANTES from CCR5 in mouse NIH/3T3 cells after 1 hr | 29425816 |
| C-C chemokine receptor type 5 | IC50 | = | 3.0 | nM | 8.52 | Antagonist activity at CCR5 assessed as inhibition of CCL3 binding | 22931505 |
| C-C chemokine receptor type 7 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of CCR7 (unknown origin) | 31930920 |
| C-C chemokine receptor type 2 | IC50 | = | 5.9 | nM | 8.23 | Antagonist activity at CCR2 assessed as inhibition of CCL2 binding | 22931505 |
| C-C chemokine receptor type 2 | IC50 | = | 5.9 | nM | 8.23 | Inhibition of CCR2 (unknown origin) | 31930920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| 22931505 | 10.1021/jm300682j | C-C chemokine receptor type 2 | 1 |
| 22931505 | 10.1021/jm300682j | C-C chemokine receptor type 5 | 1 |
| 22931505 | 10.1021/jm300682j | Human immunodeficiency virus 1 | 1 |
| 22931505 | 10.1021/jm300682j | Homo sapiens | 1 |
| 22931505 | 10.1021/jm300682j | No relevant target | 1 |
| 29425816 | 10.1016/j.ejmech.2018.01.085 | C-C chemokine receptor type 5 | 1 |
| 31930920 | 10.1021/acs.jmedchem.9b01701 | C-C chemokine receptor type 2 | 1 |
| 31930920 | 10.1021/acs.jmedchem.9b01701 | C-C chemokine receptor type 7 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 32947226 | 10.1016/j.ejmech.2020.112819 | ADMET | 1 |
| - | 10.6019/EOS300033 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine