Compound Detail
CHEMBL343366
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCN(c1ncccn1)C1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL343366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUPZAUDHSLGRIO-HUROMRQRSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
509.7
MW (Da)
4.27
ALogP
6
HBA
1
HBD
72.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.82 | 7.91 | 1.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 210.0 | nM | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | 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 | = | 1.5 | nM | 8.82 | Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed ... | 12565944 |
| C-C chemokine receptor type 5 | IC50 | = | 100.0 | nM | 7.0 | 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 | 4 |
| 12565944 | 10.1016/s0960-894x(02)00988-5 | C-C chemokine receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine