Compound Detail
CHEMBL4864332
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CN(C[C@H]1Cc2c(cccc2N[C@H]2CC[C@H](N)CC2)CN1)[C@H]1CCCc2cccnc21
Basic Information
| ChEMBL ID | CHEMBL4864332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKKUTHNPNXBEHD-XAISMOLKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
3.79
ALogP
5
HBA
3
HBD
66.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 6.12 | 6.12 | 755.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.08 | 6.08 | 826.0 | 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 | = | 755.0 | nM | 6.12 | Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibi... | 34676043 |
| Unchecked | IC50 | = | 826.0 | nM | 6.08 | Antagonist activity at muscarinic acetylcholine receptor in human CCRF-CEM cells... | 34676043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34676043 | 10.1021/acsmedchemlett.1c00449 | ADMET | 3 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | C-X-C chemokine receptor type 4 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | Unchecked | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | Cytochrome P450 2D6 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine