Compound Detail
CHEMBL81614
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Basic Information
| ChEMBL ID | CHEMBL81614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNCQKPGLZYJPGE-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
382.6
MW (Da)
3.31
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.31
Ki 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | IC50 | 5.31 | 5.04 | 4900.0 | 2 |
| Glutamate NMDA receptor CHEMBL1907608 | IC50 | 5.21 | 5.21 | 6120.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.0 | 4.7 | 10000.0 | 2 |
| Calf thymus DNA CHEMBL612514 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Trypanothione reductase CHEMBL1837 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | IC50 | = | 4900.0 | nM | 5.31 | Ability to displace ethidium bromide from double stranded synthetic Poly (dA-dT) | 1875339 |
| Glutamate NMDA receptor | IC50 | = | 6120.0 | nM | 5.21 | Inhibition of [3H]MK-801 binding to rat NMDA receptor | 16563762 |
| Calf thymus DNA | IC50 | = | 10000.0 | nM | 5.0 | Ability to displace ethidium bromide from calf thymus DNA | 1875339 |
| HeLa | IC50 | = | 10000.0 | nM | 5.0 | Ability to inhibit 50% growth of HeLa cells | 1875339 |
| Nucleic Acid | IC50 | = | 17000.0 | nM | 4.77 | Ability to displace ethidium bromide from double stranded synthetic poly (dG-dC) | 1875339 |
| Trypanothione reductase | Ki | = | 19000.0 | nM | 4.72 | Inhibition of Trypanosoma brucei TryR assessed as inhibition constant | 28886510 |
| HeLa | IC50 | = | 40000.0 | nM | 4.4 | Ability to cause aggregation of purified HeLa cell DNA | 1875339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170633 | 10.1021/jm000277+ | Rattus norvegicus | 8 |
| 1875339 | 10.1021/jm00112a016 | Nucleic Acid | 2 |
| 1875339 | 10.1021/jm00112a016 | HeLa | 2 |
| 16563762 | 10.1016/j.bmcl.2006.03.015 | Glutamate NMDA receptor | 2 |
| 1875339 | 10.1021/jm00112a016 | Calf thymus DNA | 1 |
| 28886510 | 10.1016/j.ejmech.2017.08.014 | Trypanothione reductase | 1 |
Data from ChEMBL 36 via Core Engine