Compound Detail
CHEMBL3633780
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Basic Information
| ChEMBL ID | CHEMBL3633780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZCYPCFHNBZJNB-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
287.3
MW (Da)
2.02
ALogP
3
HBA
4
HBD
73.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.13
Ki 2 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.06 | 7.06 | 86.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| D-alanine--D-alanine ligase CHEMBL4523951 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.91 | 5.91 | 1220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 86.4 | nM | 7.06 | Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing ... | 26520662 |
| Unchecked | IC50 | = | 740.0 | nM | 6.13 | Inhibition of recombinant Enterococcus faecalis C-terminal His6-tagged DdlB expr... | 32497961 |
| D-alanine--D-alanine ligase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Enterococcus faecalis JH2-2 C-terminal 6His-tagged DdlB expressed ... | 30300845 |
| Carbonic anhydrase 9 | Ki | = | 1220.0 | nM | 5.91 | Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing ... | 26520662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30300845 | 10.1016/j.ejmech.2018.09.067 | Staphylococcus aureus | 6 |
| 32497961 | 10.1016/j.ejmech.2020.112444 | Staphylococcus aureus | 6 |
| 30300845 | 10.1016/j.ejmech.2018.09.067 | D-alanine--D-alanine ligase | 5 |
| 30300845 | 10.1016/j.ejmech.2018.09.067 | Enterococcus faecalis | 4 |
| 32497961 | 10.1016/j.ejmech.2020.112444 | Enterococcus faecalis | 4 |
| 26520662 | 10.1016/j.bmcl.2015.10.021 | Carbonic anhydrase 9 | 1 |
| 26520662 | 10.1016/j.bmcl.2015.10.021 | Carbonic anhydrase 2 | 1 |
| 26520662 | 10.1016/j.bmcl.2015.10.021 | Carbonic anhydrase 1 | 1 |
| 32497961 | 10.1016/j.ejmech.2020.112444 | Unchecked | 1 |
| 32497961 | 10.1016/j.ejmech.2020.112444 | Klebsiella pneumoniae | 1 |
| 32497961 | 10.1016/j.ejmech.2020.112444 | Escherichia coli | 1 |
| 32497961 | 10.1016/j.ejmech.2020.112444 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine