Compound Detail
CHEMBL138437
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CCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL138437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEKRAPQYYVJDCN-RFYMFKDESA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
5.05
ALogP
6
HBA
1
HBD
72.8
PSA (Ų)
0.45
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.8 | 8.14 | 1.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 140.0 | nM | Rattus norvegicus |
| F | 20.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1.6 | nM | 8.8 | Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed ... | 12565944 |
| C-C chemokine receptor type 5 | IC50 | = | 33.0 | nM | 7.48 | Inhibition over 48 hr of BAL strain HIV infrction of HeLa Magi cells expressing ... | 12565944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12565944 | 10.1016/s0960-894x(02)00988-5 | Rattus norvegicus | 3 |
| 12565944 | 10.1016/s0960-894x(02)00988-5 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine