Compound Detail
CHEMBL1172035
NIFEVIROC Enter ChEMBL ID:
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C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1172035 |
| Name | NIFEVIROC |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNSKQYZFEVKYDB-UVMMSNCQSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
4.72
ALogP
7
HBA
1
HBD
116.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.54 | 8.5133 | 2.9 | 3 |
| C-C chemokine receptor type 5 CHEMBL3676 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 2.9 | nM | 8.54 | Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RAN... | 20561788 |
| C-C chemokine receptor type 5 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of human CCR5 expressed in CHO cells assessed as inhibition of RANTES... | 20674358 |
| C-C chemokine receptor type 5 | IC50 | = | 2.9 | nM | 8.54 | Displacement of [125I]-RANTES from CCR5 in mouse NIH/3T3 cells after 1 hr | 29425816 |
| C-C chemokine receptor type 5 | IC50 | = | 3.5 | nM | 8.46 | Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RAN... | 20561788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20561788 | 10.1016/j.bmcl.2010.05.102 | C-C chemokine receptor type 5 | 2 |
| 20561788 | 10.1016/j.bmcl.2010.05.102 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20561788 | 10.1016/j.bmcl.2010.05.102 | Human immunodeficiency virus 1 | 1 |
| 20674358 | 10.1016/j.bmcl.2010.05.046 | C-C chemokine receptor type 5 | 1 |
| 20674358 | 10.1016/j.bmcl.2010.05.046 | Human immunodeficiency virus 1 | 1 |
| 29425816 | 10.1016/j.ejmech.2018.01.085 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine