Compound Detail
CHEMBL2448180
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Basic Information
| ChEMBL ID | CHEMBL2448180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTDCCBLBAQXNKP-VMHSAVOQSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
229.2
MW (Da)
-0.56
ALogP
6
HBA
2
HBD
90.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.96
IC50 4 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C8166 CHEMBL614533 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| MT4 CHEMBL388 | EC50 | 5.59 | 5.585 | 2540.0 | 2 |
| Homo sapiens CHEMBL372 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.79 | 4.79 | 16200.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C8166 | IC50 | = | 700.0 | nM | 6.16 | Antiviral activity against HIV-1 (RF strain) in C8166 cells | 2165161 |
| CCRF-CEM | EC50 | = | 1100.0 | nM | 5.96 | Effect on HIV-induced cytopathogenesis in CEM cells. | 1351945 |
| MT4 | EC50 | = | 2540.0 | nM | 5.59 | AntiHIV-1 activity measured in MT-4 cells at 5 to 6 different concentrations, us... | 1695683 |
| MT4 | EC50 | = | 2660.0 | nM | 5.58 | AntiHIV-1 activity measured in MT-4 cells at 5 to 6 different concentrations, us... | 1695683 |
| Homo sapiens | EC50 | = | 4000.0 | nM | 5.4 | In vitro anti-HBV activity in 2.2.15 cells | - |
| ADMET | EC50 | = | 16200.0 | nM | 4.79 | In vitro anti-HIV activity was evaluated in human peripheral blood mononuclear (... | - |
| CCRF-CEM | IC50 | = | 43000.0 | nM | 4.37 | Effect on HIV-induced cytopathogenesis in CEM cells. | 1351945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1351945 | 10.1021/jm00090a008 | ATH-8 cell line | 8 |
| 2165162 | 10.1021/jm00170a017 | CCRF-CEM | 6 |
| 1695683 | 10.1021/jm00170a016 | Unchecked | 4 |
| 1695683 | 10.1021/jm00170a016 | MT4 | 3 |
| 2165162 | 10.1021/jm00170a017 | PBL | 2 |
| - | 10.1016/0960-894X(95)00133-E | Homo sapiens | 2 |
| - | 10.1016/0960-894X(95)00133-E | ADMET | 2 |
| 1351945 | 10.1021/jm00090a008 | CCRF-CEM | 2 |
| 2165162 | 10.1021/jm00170a017 | Homo sapiens | 2 |
| 2754700 | 10.1021/jm00128a013 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 2165162 | 10.1021/jm00170a017 | Mo | 2 |
| 2165162 | 10.1021/jm00170a017 | T-cell | 2 |
| 2165162 | 10.1021/jm00170a017 | U-937 | 2 |
| 2165161 | 10.1021/jm00170a015 | C8166 | 2 |
| 1351945 | 10.1021/jm00090a008 | No relevant target | 1 |
| 7520081 | 10.1021/jm00042a005 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 1351945 | 10.1021/jm00090a008 | ADMET | 1 |
| 2165161 | 10.1021/jm00170a015 | Unchecked | 1 |
| - | 10.1016/0960-894X(95)00133-E | CCRF-CEM | 1 |
| 2033590 | 10.1021/jm00109a017 | H9 | 1 |
Data from ChEMBL 36 via Core Engine