Compound Detail
CHEMBL1951909
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CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)N2CCN(S(C)(=O)=O)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1951909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQYTWMORXNLJCB-LJAQVGFWSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
8
Publications
0
Known Names
Molecular Properties
640.8
MW (Da)
2.93
ALogP
7
HBA
0
HBD
98.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 71.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 7.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 7.5 | mL.min-1.g-1 | Homo sapiens |
| F | 7.3 | % | Rattus norvegicus |
| F | 15.0 | % | Canis lupus familiaris |
| F | 22.0 | % | Canis lupus familiaris |
| T1/2 | 2.4 | hr | Rattus norvegicus |
| T1/2 | 8.3 | hr | Canis lupus familiaris |
| T1/2 | 4.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 3700.0 | nM | 5.43 | Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO ce... | 22266038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22266038 | 10.1016/j.bmcl.2011.12.117 | Canis familiaris | 8 |
| 22266038 | 10.1016/j.bmcl.2011.12.117 | Rattus norvegicus | 4 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 22266038 | 10.1016/j.bmcl.2011.12.117 | C-C chemokine receptor type 5 | 1 |
| 22266038 | 10.1016/j.bmcl.2011.12.117 | Liver microsomes | 1 |
| 22266038 | 10.1016/j.bmcl.2011.12.117 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22266038 | 10.1016/j.bmcl.2011.12.117 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine