Compound Detail
CHEMBL313478
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Basic Information
| ChEMBL ID | CHEMBL313478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYQIYCWCVLIXPH-UHFFFAOYSA-N |
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
203.2
MW (Da)
0.03
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.52
EC50 4 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATH-8 cell line CHEMBL614273 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.24 | 5.045 | 5800.0 | 2 |
| ATH-8 cell line CHEMBL614273 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
| CEM-SS CHEMBL614548 | EC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Mus musculus CHEMBL375 | EC50 | 4.06 | 4.06 | 87300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATH-8 cell line | IC50 | = | 3000.0 | nM | 5.52 | Compound was evaluated for the inhibition of infectivity and cytopathic effect o... | 8765513 |
| Human immunodeficiency virus 1 | IC50 | = | 5800.0 | nM | 5.24 | Compound was tested for inhibition of HIV-1 | 1304169 |
| ATH-8 cell line | EC50 | = | 14000.0 | nM | 4.85 | Compound was evaluated for the inhibition of replication and cytopathic effect o... | 8765513 |
| Human immunodeficiency virus 1 | IC50 | = | 14000.0 | nM | 4.85 | Compound was tested for inhibition of HIV-1 | 1304169 |
| CEM-SS | EC50 | = | 56000.0 | nM | 4.25 | Effective concentration required to inhibit the replication of HIV-1 in CEMSS hu... | 11755368 |
| Mus musculus | EC50 | = | 87300.0 | nM | 4.06 | Concentration that reduces Rauscher murine leukemia virus titer by 50% | 1992143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1992143 | 10.1021/jm00105a064 | NON-PROTEIN TARGET | 6 |
| 1304169 | 10.1021/jm00100a016 | Adenosine deaminase | 4 |
| 1304169 | 10.1021/jm00100a016 | Human immunodeficiency virus 1 | 3 |
| 1992143 | 10.1021/jm00105a064 | Mus musculus | 3 |
| 11755368 | 10.1016/s0960-894x(01)00728-4 | MT4 | 2 |
| 11755368 | 10.1016/s0960-894x(01)00728-4 | MT2 | 2 |
| 8765513 | 10.1021/jm960330n | ATH-8 cell line | 2 |
| 11755368 | 10.1016/s0960-894x(01)00728-4 | CEM-SS | 2 |
| 1992143 | 10.1021/jm00105a064 | L1210 | 2 |
| 1992143 | 10.1021/jm00105a064 | Unchecked | 2 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| 1992143 | 10.1021/jm00105a064 | PO3 | 1 |
| 2391689 | 10.1021/jm00171a022 | Human betaherpesvirus 5 | 1 |
| 2391689 | 10.1021/jm00171a022 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine