Compound Detail
CHEMBL3637783
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Basic Information
| ChEMBL ID | CHEMBL3637783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBEJUQWGEGOTNX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
424.9
MW (Da)
4.19
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Mycobacterium tuberculosis variant bovis CHEMBL613086 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Mycobacterium abscessus DNA gyrase using pBR322 DNA as substrate m... | 35300094 |
| Mycobacterium tuberculosis variant bovis | IC50 | = | 5011.87 | nM | 5.3 | GSK_TB: Effect of compound calculated as % inhibition at single shot or pIC50 ( ... | - |
| Trypanosoma brucei brucei | IC50 | = | 29000.0 | nM | 4.54 | Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... | 30647879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Mycobacterium tuberculosis | 15 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 4 |
| - | 10.6019/CHEMBL3637782 | Mycobacterium tuberculosis H37Rv | 4 |
| 30647879 | 10.1039/C8MD00319J | Trypanosoma brucei brucei | 3 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | Unchecked | 2 |
| - | 10.6019/CHEMBL3637782 | No relevant target | 2 |
| 30647879 | 10.1039/C8MD00319J | Unchecked | 1 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | FaDu | 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 |
| - | 10.6019/CHEMBL4513101 | Naegleria gruberi | 1 |
| 30647879 | 10.1039/C8MD00319J | HeLa | 1 |
| - | 10.6019/CHEMBL3987221 | Porphobilinogen deaminase | 1 |
| - | 10.6019/CHEMBL3987221 | Ferrochelatase, mitochondrial | 1 |
| - | 10.6019/CHEMBL3637782 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine