Compound Detail
CHEMBL4064397
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Cc1cc(NC2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
Basic Information
| ChEMBL ID | CHEMBL4064397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIETUBHCUYNJHA-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
613.8
MW (Da)
1.75
ALogP
12
HBA
6
HBD
174.2
PSA (Ų)
0.13
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
EC50 1 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | EC50 | 7.86 | 7.86 | 13.7 | 1 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.47 | 7.47 | 34.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13515.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 26718.37 | nM | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | EC50 | = | 13.7 | nM | 7.86 | Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of C... | 29314840 |
| C-X-C chemokine receptor type 4 | IC50 | = | 34.2 | nM | 7.47 | Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes... | 29314840 |
| C-X-C chemokine receptor type 4 | IC50 | = | 34.2 | nM | 7.47 | Inhibition of CXCR4 receptor (unknown origin) | 38879970 |
Literature References
Data from ChEMBL 36 via Core Engine