Compound Detail
CHEMBL2070081
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Basic Information
| ChEMBL ID | CHEMBL2070081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUPRDNLZQRGCRK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2078876 |
| Active Moiety | CHEMBL2078876 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.97
ALogP
7
HBA
1
HBD
82.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.54
EC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.85 | 6.425 | 140.0 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.9 | nM | 8.54 | Inhibition of Toxoplasma gondii CDPK1 using syntide-2 peptide as substrate after... | 22320388 |
| Toxoplasma gondii | EC50 | = | 140.0 | nM | 6.85 | Antiparasitic activity against Toxoplasma gondii grown on human fibroblast layer... | 22320388 |
| Toxoplasma gondii | EC50 | = | 1000.0 | nM | 6.0 | Antiparasitic activity against Toxoplasma gondii expressing CDPK1 Gly128Met muta... | 22320388 |
| Tyrosine-protein kinase Lck | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins | 22320388 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging m... | 22320388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22320388 | 10.1021/jm201713h | Toxoplasma gondii | 3 |
| 22320388 | 10.1021/jm201713h | Unchecked | 2 |
| 22320388 | 10.1021/jm201713h | ADMET | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| 22320388 | 10.1021/jm201713h | HL-60 | 1 |
| 22320388 | 10.1021/jm201713h | Epidermal growth factor receptor | 1 |
| 22320388 | 10.1021/jm201713h | Tyrosine-protein kinase CSK | 1 |
| 22320388 | 10.1021/jm201713h | Ephrin type-A receptor 3 | 1 |
| 22320388 | 10.1021/jm201713h | Mitogen-activated protein kinase 14 | 1 |
| 22320388 | 10.1021/jm201713h | Tyrosine-protein kinase Lck | 1 |
| 22320388 | 10.1021/jm201713h | Tyrosine-protein kinase ABL1 | 1 |
| 22320388 | 10.1021/jm201713h | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine