Compound Detail
CHEMBL1698845
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CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL1698845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVICFMRAVNKDOE-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1739790 |
| Active Moiety | CHEMBL1739790 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
6.80
ALogP
2
HBA
0
HBD
9.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 4.99 | 4.7267 | 10300.0 | 3 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 4.35 | 4.35 | 44700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 10300.0 | nM | 4.99 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 16100.0 | nM | 4.79 | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 39600.0 | nM | 4.4 | PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... | - |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 44700.0 | nM | 4.35 | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | HEK293 | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
Data from ChEMBL 36 via Core Engine