Compound Detail
CHEMBL2070080
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CCOc1ccc2cc(-c3nn(C4CCN(S(C)(=O)=O)CC4)c4ncnc(N)c34)ccc2c1.Cl
Basic Information
| ChEMBL ID | CHEMBL2070080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGYUCZMWQPYAKQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2078782 |
| Active Moiety | CHEMBL2078782 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
3.22
ALogP
8
HBA
1
HBD
116.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.55
EC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 7.46 | 7.46 | 35.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.8 | nM | 8.55 | Inhibition of Toxoplasma gondii CDPK1 using syntide-2 peptide as substrate after... | 22320388 |
| Toxoplasma gondii | EC50 | = | 35.0 | nM | 7.46 | Antiparasitic activity against Toxoplasma gondii grown on human fibroblast layer... | 22320388 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 810.0 | nM | 6.09 | Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phos... | 22320388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22320388 | 10.1021/jm201713h | Unchecked | 2 |
| 22320388 | 10.1021/jm201713h | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 22320388 | 10.1021/jm201713h | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine