Compound Detail
CHEMBL4105591
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c1ccc2c(c1)CN[C@@H](CN(CCCCN(Cc1ccncc1)Cc1ccncc1)[C@H]1CCCc3cccnc31)C2
Basic Information
| ChEMBL ID | CHEMBL4105591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEEABZKRGAFENX-NOCHOARKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
546.8
MW (Da)
5.75
ALogP
6
HBA
1
HBD
57.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.21 | 6.21 | 622.0 | 1 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 6.08 | 6.08 | 832.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells u... | 29350534 |
| Cytochrome P450 3A4 | IC50 | = | 622.0 | nM | 6.21 | Inhibition of CYP3A4 (unknown origin) | 29350534 |
| C-X-C chemokine receptor type 4 | IC50 | = | 832.0 | nM | 6.08 | Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF... | 29350534 |
| Unchecked | IC50 | = | 11400.0 | nM | 4.94 | Antagonist activity at mAChR in human CCRF-CEM cells assessed as decrease in ace... | 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