Compound Detail
CHEMBL1559622
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Basic Information
| ChEMBL ID | CHEMBL1559622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQYZVYHKUWPULP-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
3.86
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
EC50 2 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.98 | 4.965 | 10415.0 | 2 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 4.94 | 4.92 | 11502.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of HIV-1 His6-tagged integrase interaction to FLAG-tagged LEDGF/p75 p... | 23445471 |
| Unchecked | EC50 | = | 10415.0 | nM | 4.98 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Unchecked | EC50 | = | 11157.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 11502.0 | nM | 4.94 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 12547.0 | nM | 4.9 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23445471 | 10.1021/jm301632e | LNCaP | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine