Compound Detail
CHEMBL4080718
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Basic Information
| ChEMBL ID | CHEMBL4080718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWWQLCCEAAGOJW-PKTZIBPZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
392.6
MW (Da)
3.99
ALogP
4
HBA
2
HBD
54.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.61 | 7.61 | 24.6 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.46 | 6.46 | 345.0 | 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 | = | 24.6 | nM | 7.61 | Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF... | 29350534 |
| Cytochrome P450 2D6 | IC50 | = | 345.0 | nM | 6.46 | Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells u... | 29350534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29350534 | 10.1021/acs.jmedchem.7b01420 | C-X-C chemokine receptor type 4 | 2 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Unchecked | 2 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | No relevant target | 2 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Liver | 2 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Cytochrome P450 2D6 | 1 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine