Compound Detail
CHEMBL131982
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Basic Information
| ChEMBL ID | CHEMBL131982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUTDTHOYUUOTNF-PKNBQFBNSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
3.29
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.31 | 5.115 | 4900.0 | 2 |
| JJN-3 CHEMBL4296444 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.1 | 5.1 | 7943.3 | 2 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.58 | 4.58 | 26600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4900.0 | nM | 5.31 | Growth inhibition of human MM1.R cells after 48 hrs by PrestoBlue cell viability... | 33210536 |
| JJN-3 | IC50 | = | 6700.0 | nM | 5.17 | Growth inhibition of human JJN-3 cells after 48 hrs by PrestoBlue cell viability... | 33210536 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 8000.0 | nM | 5.1 | In vitro inhibitory activity against HIV-1 integrase. | 7473544 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 7943.28 | nM | 5.1 | Inhibitory activity against HIV-1 Integrase (HIV-1-IN) | 11831895 |
| Radical scavenging activity | IC50 | = | 11900.0 | nM | 4.92 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 24080105 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Growth inhibition of human KMM-1 cells after 48 hrs by PrestoBlue cell viability... | 33210536 |
| LNCaP | IC50 | = | 26600.0 | nM | 4.58 | Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... | 24080105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33210536 | 10.1021/acs.jnatprod.0c00350 | Unchecked | 29 |
| 24080105 | 10.1016/j.bmc.2013.08.057 | LNCaP | 3 |
| 7473544 | 10.1021/jm00021a006 | Human immunodeficiency virus type 1 integrase | 1 |
| 11831895 | 10.1021/jm010399h | Human immunodeficiency virus type 1 integrase | 1 |
| 24080105 | 10.1016/j.bmc.2013.08.057 | Radical scavenging activity | 1 |
| 33210536 | 10.1021/acs.jnatprod.0c00350 | B cell | 1 |
| 33210536 | 10.1021/acs.jnatprod.0c00350 | JJN-3 | 1 |
Data from ChEMBL 36 via Core Engine