Compound Detail
CHEMBL1087059
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Basic Information
| ChEMBL ID | CHEMBL1087059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGCOZRKJDNMJOE-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
334.6
MW (Da)
4.84
ALogP
2
HBA
2
HBD
24.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.77 | 5.285 | 1700.0 | 2 |
| Cell membrane CHEMBL2364031 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Mycolicibacterium smegmatis CHEMBL613088 | IC50 | 5.04 | 5.035 | 9100.0 | 2 |
| Undecaprenyl-diphosphatase CHEMBL4295581 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 1700.0 | nM | 5.77 | Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... | 37235809 |
| Cell membrane | IC50 | = | 5200.0 | nM | 5.28 | Uncoupling activity in Escherichia coli inverted membrane vesicles assessed as c... | 37235809 |
| Mycolicibacterium smegmatis | IC50 | = | 9100.0 | nM | 5.04 | Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... | 37235809 |
| Mycolicibacterium smegmatis | IC50 | = | 9300.0 | nM | 5.03 | Antimycobacterial activity against Mycobacterium smegmatis assessed as inhibitio... | 37235809 |
| Undecaprenyl-diphosphatase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 ... | 37235809 |
| Mycobacterium tuberculosis | IC50 | = | 16000.0 | nM | 4.8 | Antimycobacterial activity against Mycobacterium tuberculosis HN878 assessed as ... | 37235809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37235809 | 10.1021/acs.jmedchem.3c00398 | Mycolicibacterium smegmatis | 3 |
| 37235809 | 10.1021/acs.jmedchem.3c00398 | Mycobacterium tuberculosis | 3 |
| 20149497 | 10.1016/j.ejmech.2010.01.046 | Mycobacterium tuberculosis | 2 |
| 37235809 | 10.1021/acs.jmedchem.3c00398 | Cell membrane | 1 |
| 37235809 | 10.1021/acs.jmedchem.3c00398 | Undecaprenyl-diphosphatase | 1 |
Data from ChEMBL 36 via Core Engine