Compound Detail
CHEMBL93139
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C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@](C)(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL93139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNARXJVWUPPZIP-UUWRZZSWSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
15
Publications
0
Known Names
Molecular Properties
634.8
MW (Da)
5.85
ALogP
7
HBA
0
HBD
113.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 10.0 | 9.5 | 0.1 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 29.0 | % | Rattus norvegicus |
| F | 1.0 | % | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 10.2 | 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 | = | 0.1 | nM | 10.0 | Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [1... | 11591514 |
| C-C chemokine receptor type 5 | IC50 | = | 1.0 | nM | 9.0 | Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cell... | 15686896 |
| Human immunodeficiency virus 1 | IC50 | = | 3.0 | nM | 8.52 | Antiviral activity in an in vitro HIV replication assay | 15686896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11591514 | 10.1016/s0960-894x(01)00545-5 | Rattus norvegicus | 4 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | Canis familiaris | 4 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | ADMET | 2 |
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| 11591514 | 10.1016/s0960-894x(01)00545-5 | C-C chemokine receptor type 5 | 1 |
| 15686896 | 10.1016/j.bmcl.2004.12.044 | C-C chemokine receptor type 5 | 1 |
| 15686896 | 10.1016/j.bmcl.2004.12.044 | Human immunodeficiency virus 1 | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513161 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine