Compound Detail
CHEMBL28967
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Basic Information
| ChEMBL ID | CHEMBL28967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCMFKRCYKTYWIW-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
440.7
MW (Da)
-0.89
ALogP
8
HBA
6
HBD
78.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.61
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.61 | 6.61 | 248.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | Ki | = | 180.0 | nM | 6.75 | Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant | 28165741 |
| Human immunodeficiency virus 1 | EC50 | = | 248.0 | nM | 6.61 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... | 26974376 |
| Human immunodeficiency virus 1 | EC50 | = | 248.0 | nM | 6.61 | Antiviral activity against HIV1 3B | 29500940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00222-9 | MT4 | 2 |
| 7562918 | 10.1021/jm00019a017 | Human immunodeficiency virus 1 | 2 |
| - | 10.1016/S0960-894X(97)00222-9 | Unchecked | 1 |
| 7562918 | 10.1021/jm00019a017 | Human immunodeficiency virus | 1 |
| 7562918 | 10.1021/jm00019a017 | HuT78 | 1 |
| 26974376 | 10.1016/j.ejmech.2016.02.051 | Human immunodeficiency virus 1 | 1 |
| 26974376 | 10.1016/j.ejmech.2016.02.051 | Unchecked | 1 |
| 29500940 | 10.1016/j.ejmech.2018.02.043 | Human immunodeficiency virus 1 | 1 |
| 28165741 | 10.1021/acs.jmedchem.6b01309 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine