Compound Detail
CHEMBL1088913
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Basic Information
| ChEMBL ID | CHEMBL1088913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVLHHLRVNDMIAR-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
349.5
MW (Da)
3.58
ALogP
4
HBA
2
HBD
70.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.32 | 7.98 | 4.8 | 2 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.96 | 7.7375 | 11.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.72 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 39.25 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 4.8 | nM | 8.32 | Antiviral activity against HIV1 NL4.3 infected in human MT4 cells expressing CD4... | 20297846 |
| C-X-C chemokine receptor type 4 | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of S... | 20297846 |
| C-X-C chemokine receptor type 4 | IC50 | = | 13.0 | nM | 7.89 | Antagonist activity at CXCR4 (unknown origin) | 28826086 |
| C-X-C chemokine receptor type 4 | IC50 | = | 22.0 | nM | 7.66 | Displacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid s... | 20297846 |
| Human immunodeficiency virus 1 | IC50 | = | 23.0 | nM | 7.64 | Antiviral activity against HIV1 3B infected in human HOS cells expressing human ... | 20443225 |
| C-X-C chemokine receptor type 4 | IC50 | = | 36.0 | nM | 7.44 | Binding affinity to human CXCR4 expressed in HEK293 cells | 20443225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 20297846 | 10.1021/jm100073m | C-X-C chemokine receptor type 4 | 2 |
| 20443225 | 10.1016/j.bmcl.2010.03.118 | C-X-C chemokine receptor type 4 | 2 |
| 20297846 | 10.1021/jm100073m | Human immunodeficiency virus 1 | 1 |
| 20297846 | 10.1021/jm100073m | MT4 | 1 |
| 20443225 | 10.1016/j.bmcl.2010.03.118 | Human immunodeficiency virus 1 | 1 |
| 20443225 | 10.1016/j.bmcl.2010.03.118 | HOS | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 28826086 | 10.1016/j.ejmech.2017.08.027 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine