Compound Detail
CHEMBL2180593
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Basic Information
| ChEMBL ID | CHEMBL2180593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDJBPHXVVVZJCR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.2
MW (Da)
2.87
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.31
IC50 1 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.31 | 4.31 | 48873.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 48873.0 | nM | 4.31 | Antiviral activity against HIV1 3B infected in human C8166 cells assessed as red... | 23098137 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 69000.0 | nM | 4.16 | Inhibition of HIV1 integrase strand transfer activity using [32P]-labeled linear... | 23098137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23098137 | 10.1021/jm300667v | HCT-116 | 2 |
| 23098137 | 10.1021/jm300667v | Human immunodeficiency virus type 1 integrase | 2 |
| 23098137 | 10.1021/jm300667v | MCF7 | 1 |
| 23098137 | 10.1021/jm300667v | MDA-MB-435 | 1 |
| 23098137 | 10.1021/jm300667v | ADMET | 1 |
| 23098137 | 10.1021/jm300667v | C8166 | 1 |
| 23098137 | 10.1021/jm300667v | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine