Compound Detail
CHEMBL4280846
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Basic Information
| ChEMBL ID | CHEMBL4280846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSDJERJRAHRKGJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
420.3
MW (Da)
2.97
ALogP
5
HBA
5
HBD
128.6
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| 3T3-L1 CHEMBL614510 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| C6 CHEMBL614657 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of CXCR4 receptor (unknown origin) | 38879970 |
| 3T3-L1 | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against mouse 3T3L1 cells assessed as decrease in cell viability | 29135244 |
| C6 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against rat C6 cells assessed as decrease in cell viability | 29135244 |
| HeLa | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human HeLa cells assessed as decrease in cell viability | 29135244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29135244 | 10.1021/acs.jnatprod.7b00575 | C-X-C chemokine receptor type 4 | 2 |
| 29135244 | 10.1021/acs.jnatprod.7b00575 | 3T3-L1 | 1 |
| 29135244 | 10.1021/acs.jnatprod.7b00575 | C6 | 1 |
| 29135244 | 10.1021/acs.jnatprod.7b00575 | HeLa | 1 |
| 29135244 | 10.1021/acs.jnatprod.7b00575 | Sodium-dependent dopamine transporter | 1 |
| 29135244 | 10.1021/acs.jnatprod.7b00575 | Sodium-dependent noradrenaline transporter | 1 |
| 29135244 | 10.1021/acs.jnatprod.7b00575 | Sodium-dependent serotonin transporter | 1 |
| 29135244 | 10.1021/acs.jnatprod.7b00575 | Mu-type opioid receptor | 1 |
| 38879970 | 10.1016/j.ejmech.2024.116594 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine