Compound Detail
CHEMBL4089531
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c1ccc2c(c1)CN[C@@H](CN(Cc1ccc(CNC3CCOCC3)cc1)[C@H]1CCCc3cccnc31)C2
Basic Information
| ChEMBL ID | CHEMBL4089531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REMRQQHCGVYVPH-JSOSNVBQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
4.94
ALogP
5
HBA
2
HBD
49.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.04 | 7.04 | 90.3 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.36 | 6.36 | 442.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.29 | 6.29 | 507.0 | 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 | = | 90.3 | nM | 7.04 | Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF... | 29350534 |
| Cytochrome P450 3A4 | IC50 | = | 442.0 | nM | 6.36 | Inhibition of CYP3A4 (unknown origin) | 29350534 |
| Cytochrome P450 2D6 | IC50 | = | 507.0 | nM | 6.29 | 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