Compound Detail
CHEMBL1093137
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c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1
Basic Information
| ChEMBL ID | CHEMBL1093137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPTODVXKEJXEET-LJAQVGFWSA-N |
2
Targets
4
Activities
1
Assay Types
12
PK Parameters
11
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
5.72
ALogP
5
HBA
2
HBD
69.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.52 | 7.2567 | 30.0 | 3 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8.7 | - | Rattus norvegicus |
| AUC | 4.4 | - | Canis lupus familiaris |
| CL | 2.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 9209.23 | nM | Rattus norvegicus |
| Cmax | 1637.2 | nM | Canis lupus familiaris |
| F | 48.0 | % | Rattus norvegicus |
| F | 55.0 | % | Canis lupus familiaris |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| T1/2 | 5.7 | hr | Canis lupus familiaris |
| Vd | 5.5 | L.kg-1 | Rattus norvegicus |
| Vd | 17.5 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 30.0 | nM | 7.52 | Antiviral activity against HIV1 NL4.3 infected in human MT4 cells expressing CD4... | 20297846 |
| Human immunodeficiency virus 1 | IC50 | = | 69.0 | nM | 7.16 | Antiviral activity against HIV1 NL4.3 infected in human MT4 cells assessed as in... | 20297846 |
| Human immunodeficiency virus 1 | IC50 | = | 81.0 | nM | 7.09 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 20297846 |
| C-X-C chemokine receptor type 4 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of anti-CXCR4 12G5 monoclonal antibody to CXCR4 in human SUP-T1 cells... | 20297846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20297846 | 10.1021/jm100073m | Rattus norvegicus | 6 |
| 20297846 | 10.1021/jm100073m | Canis familiaris | 6 |
| 20297846 | 10.1021/jm100073m | Human immunodeficiency virus 1 | 5 |
| 20297846 | 10.1021/jm100073m | MT4 | 1 |
| 20297846 | 10.1021/jm100073m | C-X-C chemokine receptor type 4 | 1 |
| 20297846 | 10.1021/jm100073m | C-C chemokine receptor type 1 | 1 |
| 20297846 | 10.1021/jm100073m | C-C chemokine receptor type 2 | 1 |
| 20297846 | 10.1021/jm100073m | C-C chemokine receptor type 4 | 1 |
| 20297846 | 10.1021/jm100073m | C-C chemokine receptor type 5 | 1 |
| 20297846 | 10.1021/jm100073m | C-X-C chemokine receptor type 1 | 1 |
| 20297846 | 10.1021/jm100073m | C-X-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine