Compound Detail
CHEMBL2315299
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Basic Information
| ChEMBL ID | CHEMBL2315299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUHXQMMNPJACLC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
281.5
MW (Da)
5.37
ALogP
4
HBA
0
HBD
12.9
PSA (Ų)
0.70
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thioredoxin CHEMBL2010624 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thioredoxin | IC50 | = | 510.0 | nM | 6.29 | Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in... | 23327656 |
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of quorum sensing LasI synthase in Pseudomonas aeruginosa PAO1 harbor... | 27977197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23327656 | 10.1021/jm301775s | Thioredoxin | 3 |
| 27977197 | 10.1021/acs.jmedchem.6b01025 | Unchecked | 1 |
| 27977197 | 10.1021/acs.jmedchem.6b01025 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine