Compound Detail
CHEMBL1612044
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Basic Information
| ChEMBL ID | CHEMBL1612044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIVVPIQJPNSGGS-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
2.26
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.84
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.84 | 6.06 | 144.0 | 2 |
| Luciferin 4-monooxygenase CHEMBL5567 | EC50 | 5.94 | 5.94 | 1158.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.4 | 5.4 | 3976.0 | 1 |
| BJ CHEMBL614358 | EC50 | 5.32 | 5.3067 | 4792.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.82 | 4.82 | 15244.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 144.0 | nM | 6.84 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Luciferin 4-monooxygenase | EC50 | = | 1158.0 | nM | 5.94 | PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... | - |
| NON-PROTEIN TARGET | IC50 | = | 3976.0 | nM | 5.4 | PubChem BioAssay. Dose response counterscreen for inhibitors of viability of lat... | - |
| BJ | EC50 | = | 4792.0 | nM | 5.32 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 4937.0 | nM | 5.31 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
| BJ | EC50 | = | 5152.0 | nM | 5.29 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 5223.0 | nM | 5.28 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | IC50 | = | 15244.0 | nM | 4.82 | PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30523084 | 10.1126/science.aat9446 | Plasmodium berghei | 4 |
| 30523084 | 10.1126/science.aat9446 | HepG2-CD81 | 2 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine