Compound Detail
CHEMBL1709883
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CCN(CC)CCCC(C)n1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21.O=S(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL1709883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQQZAHFUJIPVSM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1740582 |
| Active Moiety | CHEMBL1740582 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
389.9
MW (Da)
2.92
ALogP
6
HBA
1
HBD
83.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.6
EC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.43 | 2503.0 | 2 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 4.98 | 4.98 | 10497.0 | 1 |
| Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622 | EC50 | 4.48 | 4.48 | 32850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2503.0 | nM | 5.6 | PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... | - |
| Unchecked | IC50 | = | 5443.0 | nM | 5.26 | PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... | - |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 10497.0 | nM | 4.98 | PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... | - |
| Mitochondrial peptide methionine sulfoxide reductase | EC50 | = | 32850.0 | nM | 4.48 | PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... | - |
Data from ChEMBL 36 via Core Engine