Compound Detail
CHEMBL40724
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Basic Information
| ChEMBL ID | CHEMBL40724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBEIABZPRBJOFU-VDTYLAMSSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
229.2
MW (Da)
-0.37
ALogP
6
HBA
2
HBD
90.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.44
IC50 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.7 | 4.935 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 36.0 | nM | 7.44 | Compound concentration required to inhibit the viral cell proliferation by 50% a... | 9873396 |
| CCRF-CEM | EC50 | = | 100.0 | nM | 7.0 | Effect on HIV-induced cytopathogenesis in CEM cells. | 1351945 |
| Human immunodeficiency virus | EC50 | = | 300.0 | nM | 6.52 | Compound concentration required to inhibit the viral cell proliferation by 50% a... | 9873396 |
| CCRF-CEM | IC50 | = | 2000.0 | nM | 5.7 | In vitro cytotoxicity against human CCRF-CEM T-lymphoblastic leukemia cells was ... | 8145230 |
| CCRF-CEM | IC50 | = | 67000.0 | nM | 4.17 | In vitro cytotoxicity against human CCRF-CEM T-lymphoblastic leukemia cells was ... | 8145230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1351945 | 10.1021/jm00090a008 | ATH-8 cell line | 8 |
| 3033243 | 10.1021/jm00388a020 | ATH-8 cell line | 4 |
| 3033243 | 10.1021/jm00388a020 | Unchecked | 4 |
| 8145230 | 10.1021/jm00032a013 | CCRF-CEM | 3 |
| 8627596 | 10.1021/jm950836q | CCRF-CEM | 2 |
| 8145230 | 10.1021/jm00032a013 | Hepatoma cell line | 2 |
| 8145230 | 10.1021/jm00032a013 | MT2 | 2 |
| 1351945 | 10.1021/jm00090a008 | CCRF-CEM | 2 |
| 8627596 | 10.1021/jm950836q | HepG2 | 2 |
| 8627596 | 10.1021/jm950836q | MT2 | 1 |
| - | 10.1016/0960-894X(95)00472-6 | HeLa | 1 |
| 1351945 | 10.1021/jm00090a008 | No relevant target | 1 |
| 9873396 | 10.1016/s0960-894x(98)00277-7 | CCRF-CEM | 1 |
| 1351945 | 10.1021/jm00090a008 | ADMET | 1 |
| 9873396 | 10.1016/s0960-894x(98)00277-7 | Unchecked | 1 |
| 9873396 | 10.1016/s0960-894x(98)00277-7 | Human immunodeficiency virus | 1 |
| 9873396 | 10.1016/s0960-894x(98)00277-7 | Hepatitis B virus | 1 |
| - | 10.1016/0960-894X(95)00472-6 | Vero | 1 |
| - | 10.1016/0960-894X(95)00472-6 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine