Compound Detail
CHEMBL4167654
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c1ccc2c(c1)CN[C@@H](CN(CCCN1CCN(C3CC3)CC1)[C@H]1CCCc3cccnc31)C2
Basic Information
| ChEMBL ID | CHEMBL4167654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFAGRDZGDMHKES-IAPPQJPRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
459.7
MW (Da)
3.65
ALogP
5
HBA
1
HBD
34.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.22 | 5.22 | 6040.0 | 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 | = | 50.0 | nM | 7.3 | Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of S... | 29795757 |
| Cytochrome P450 2D6 | IC50 | = | 6040.0 | nM | 5.22 | Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using... | 29795757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29795757 | 10.1021/acsmedchemlett.8b00030 | ADMET | 3 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | C-X-C chemokine receptor type 4 | 2 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Muscarinic acetylcholine receptor | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Cytochrome P450 2D6 | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Cytochrome P450 3A4 | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine