Compound Detail
CHEMBL76954
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Basic Information
| ChEMBL ID | CHEMBL76954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHHSSHCBRVYGJX-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
258.7
MW (Da)
3.63
ALogP
3
HBA
1
HBD
48.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.89
Kd 1 meas. best 4.79
Ki 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Trypanothione reductase CHEMBL5131 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| HT-22 CHEMBL614316 | EC50 | 5.13 | 5.13 | 7410.0 | 1 |
| Calf thymus DNA CHEMBL612514 | EC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Calf thymus DNA CHEMBL612514 | Kd | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 130.0 | nM | 6.89 | Antiprion activity against scrapie prion protein RML infected mouse ScN2a cells ... | 18556207 |
| Trypanothione reductase | Ki | = | 7000.0 | nM | 5.16 | The competitive inhibitory activity against trypanothione reductase was evaluate... | 10639286 |
| HT-22 | EC50 | = | 7410.0 | nM | 5.13 | Cytotoxicity against mouse HT22 cells after 24 hrs by MTT assay | 24602904 |
| Calf thymus DNA | EC50 | = | 8000.0 | nM | 5.1 | Displacement of ethidium bromide from calf thymus DNA incubated for 30 mins by f... | 34731767 |
| Calf thymus DNA | Kd | = | 16100.0 | nM | 4.79 | Binding affinity to calf thymus DNA assessed as intercalation by measuring disso... | 34731767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24602904 | 10.1016/j.bmcl.2014.02.006 | HT-22 | 6 |
| 18556207 | 10.1016/j.bmc.2008.05.060 | NON-PROTEIN TARGET | 5 |
| 34731767 | 10.1016/j.ejmech.2021.113909 | Calf thymus DNA | 4 |
| 34731767 | 10.1016/j.ejmech.2021.113909 | No relevant target | 4 |
| 34731767 | 10.1016/j.ejmech.2021.113909 | Methylated-DNA--protein-cysteine methyltransferase | 3 |
| 34731767 | 10.1016/j.ejmech.2021.113909 | T98G | 3 |
| 10021935 | 10.1016/s0960-894x(98)00703-3 | ADMET | 1 |
| 10639286 | 10.1021/jm990386s | Trypanothione reductase | 1 |
| 18556207 | 10.1016/j.bmc.2008.05.060 | ScN2a | 1 |
| 21531054 | 10.1016/j.ejmech.2011.04.016 | Major prion protein | 1 |
| 21531054 | 10.1016/j.ejmech.2011.04.016 | ADMET | 1 |
| 22695131 | 10.1016/j.bmcl.2012.05.041 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 24602904 | 10.1016/j.bmcl.2014.02.006 | NON-PROTEIN TARGET | 1 |
| 34731767 | 10.1016/j.ejmech.2021.113909 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine