Compound Detail
CHEMBL1564403
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Basic Information
| ChEMBL ID | CHEMBL1564403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMRJQIQJHVBVQY-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
2.72
ALogP
5
HBA
1
HBD
62.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.6
IC50 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | EC50 | 5.6 | 5.6 | 2509.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.56 | 5.2333 | 2740.0 | 3 |
| MES-SA/Dx5 CHEMBL613827 | IC50 | 5.46 | 5.46 | 3467.4 | 1 |
| MES-SA CHEMBL614343 | IC50 | 5.35 | 5.35 | 4466.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of HIV-1 His6-tagged integrase interaction to FLAG-tagged LEDGF/p75 p... | 23445471 |
| Nuclear factor NF-kappa-B complex | EC50 | = | 2509.0 | nM | 5.6 | PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... | - |
| Unchecked | EC50 | = | 2740.0 | nM | 5.56 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
| Unchecked | EC50 | = | 3260.0 | nM | 5.49 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| MES-SA/Dx5 | IC50 | = | 3467.37 | nM | 5.46 | Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... | 35613553 |
| MES-SA | IC50 | = | 4466.84 | nM | 5.35 | Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... | 35613553 |
| Unchecked | EC50 | = | 22224.0 | nM | 4.65 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23445471 | 10.1021/jm301632e | Unchecked | 2 |
| 23445471 | 10.1021/jm301632e | Human immunodeficiency virus type 1 integrase | 2 |
| 23445471 | 10.1021/jm301632e | MT4 | 1 |
| 23445471 | 10.1021/jm301632e | Human immunodeficiency virus | 1 |
| 23445471 | 10.1021/jm301632e | LNCaP | 1 |
| 35613553 | 10.1021/acs.jmedchem.2c00076 | MES-SA | 1 |
| 35613553 | 10.1021/acs.jmedchem.2c00076 | Unchecked | 1 |
| 35613553 | 10.1021/acs.jmedchem.2c00076 | MES-SA/Dx5 | 1 |
Data from ChEMBL 36 via Core Engine