Compound Detail
CHEMBL4081892
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Cc1cc(NC2CCN(C(=O)CCNCP(=O)(O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
Basic Information
| ChEMBL ID | CHEMBL4081892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCJRGCUSAKXWQO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
1.80
ALogP
12
HBA
7
HBD
194.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.04 | 7.04 | 91.6 | 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 | = | 91.6 | nM | 7.04 | Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes... | 29314840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29314840 | 10.1021/acs.jmedchem.7b01322 | Mus musculus | 1 |
| 29314840 | 10.1021/acs.jmedchem.7b01322 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine