Compound Detail
CHEMBL1200019
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CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL1200019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTCAJFHLKWZALU-LJAQVGFWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
5.61
ALogP
5
HBA
2
HBD
99.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.78 | 7.78 | 16.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16.7 | nM | 7.78 | Inhibition of CXCR4-Y251A mutant (unknown origin) | 28165741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28165741 | 10.1021/acs.jmedchem.6b01309 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine