Compound Detail
CHEMBL3637864
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CN1CCN(CCCOc2ncc(Nc3ncc(-c4ccc(C(F)(F)F)c(F)c4)nc3C(N)=O)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3637864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDRCPEBMFQYFCX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
2.95
ALogP
9
HBA
2
HBD
122.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Schistosoma mansoni CHEMBL612893 | IC50 | 6.1 | 5.81 | 800.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Schistosoma mansoni | IC50 | = | 800.0 | nM | 6.1 | Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... | 33479649 |
| Trypanosoma brucei brucei | IC50 | = | 870.0 | nM | 6.06 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
| Schistosoma mansoni | IC50 | = | 3000.0 | nM | 5.52 | Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... | 33479649 |
| HeLa | IC50 | = | 4800.0 | nM | 5.32 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... | 30647879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Mycobacterium tuberculosis | 17 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma mansoni | 5 |
| 30647879 | 10.1039/C8MD00319J | Trypanosoma brucei brucei | 3 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| 33479649 | 10.1039/D0MD00062K | Schistosoma haematobium | 1 |
| - | 10.6019/CHEMBL4513149 | HEK293 | 1 |
| - | 10.6019/CHEMBL4513149 | Erythrocyte | 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 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| 30647879 | 10.1039/C8MD00319J | Unchecked | 1 |
| 30647879 | 10.1039/C8MD00319J | HeLa | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine