Compound Detail
CHEMBL3298696
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Basic Information
| ChEMBL ID | CHEMBL3298696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMUMHAZHWIUBPN-KBPBESRZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
229.4
MW (Da)
3.62
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Saccharomyces cerevisiae CHEMBL361 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 24856903 |
| Staphylococcus aureus | IC50 | = | 17000.0 | nM | 4.77 | Antimicrobial activity against Staphylococcus aureus ATCC 25923 after 16 hrs by ... | 24856903 |
| Saccharomyces cerevisiae | IC50 | = | 17100.0 | nM | 4.77 | Antimicrobial activity against Saccharomyces cerevisiae after 16 hrs by serial d... | 24856903 |
| NON-PROTEIN TARGET | IC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against human HEK cells after 48 hrs by MTT assay | 24856903 |
| Mycobacterium tuberculosis | IC50 | = | 19400.0 | nM | 4.71 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 7 days... | 24856903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24856903 | 10.1021/np500171z | Mycobacterium tuberculosis | 2 |
| 24856903 | 10.1021/np500171z | Staphylococcus aureus | 2 |
| 24856903 | 10.1021/np500171z | Pseudomonas aeruginosa | 2 |
| 24856903 | 10.1021/np500171z | Saccharomyces cerevisiae | 2 |
| 24856903 | 10.1021/np500171z | HL-60 | 2 |
| 24856903 | 10.1021/np500171z | NON-PROTEIN TARGET | 2 |
| 24856903 | 10.1021/np500171z | Escherichia coli | 1 |
| 26670413 | 10.1021/acs.jnatprod.5b00770 | Escherichia coli | 1 |
| 26670413 | 10.1021/acs.jnatprod.5b00770 | Staphylococcus aureus | 1 |
| 26670413 | 10.1021/acs.jnatprod.5b00770 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine