Compound Detail
CHEMBL419981
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Basic Information
| ChEMBL ID | CHEMBL419981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJXMHIODWHBGHP-ACFHMISVSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
340.3
MW (Da)
2.58
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.7 | 6.7 | 199.5 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| Jurkat E6.1 CHEMBL4296446 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| SAOS-2 CHEMBL614894 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 200.0 | nM | 6.7 | Compound concentration required to reduce HIV-1 Integrase 3'-processing activity... | 9767632 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 199.53 | nM | 6.7 | Inhibitory activity against HIV-1 Integrase (HIV-1-IN) | 11831895 |
| Jurkat E6.1 | IC50 | = | 1450.0 | nM | 5.84 | Antiproliferative activity against human Jurkat E6.1 cells assessed as cell viab... | 32172081 |
| U-937 | IC50 | = | 1450.0 | nM | 5.84 | Antiproliferative activity against human U-937 cells assessed as cell viability ... | 32172081 |
| SAOS-2 | IC50 | = | 1450.0 | nM | 5.84 | Antiproliferative activity against human SAOS-2 cells assessed as cell viability... | 32172081 |
| HCT-116 | IC50 | = | 1450.0 | nM | 5.84 | Antiproliferative activity against human HCT-116 cells assessed as cell viabilit... | 32172081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22743086 | 10.1016/j.bmc.2012.05.062 | Influenza A virus | 19 |
| 22743086 | 10.1016/j.bmc.2012.05.062 | MDCK | 7 |
| 22743086 | 10.1016/j.bmc.2012.05.062 | Protein kinase C (PKC) | 5 |
| 29126723 | 10.1016/j.ejmech.2017.09.028 | PC-12 | 4 |
| 22743086 | 10.1016/j.bmc.2012.05.062 | Unchecked | 3 |
| 9767632 | 10.1021/jm9707232 | Human immunodeficiency virus type 1 integrase | 1 |
| 9767632 | 10.1021/jm9707232 | MT4 | 1 |
| 9767632 | 10.1021/jm9707232 | KB | 1 |
| 9767632 | 10.1021/jm9707232 | ADMET | 1 |
| 11831895 | 10.1021/jm010399h | Human immunodeficiency virus type 1 integrase | 1 |
| 29126723 | 10.1016/j.ejmech.2017.09.028 | No relevant target | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | Jurkat E6.1 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | U-937 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | SAOS-2 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine