Compound Detail
CHEMBL4862509
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CN1C[C@@H]2CN(c3cccc4c3C[C@H](CN(C)[C@H]3CCCc5cccnc53)NC4)C[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4862509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWCZFPWXLAWWED-VUMQFKOGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
3.10
ALogP
5
HBA
1
HBD
34.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 8.02 | 8.02 | 9.6 | 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 | = | 9.56 | nM | 8.02 | Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibi... | 34676043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34676043 | 10.1021/acsmedchemlett.1c00449 | ADMET | 4 |
| 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