Compound Detail
CHEMBL255442
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Basic Information
| ChEMBL ID | CHEMBL255442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDTFMPXQUSBYRL-UUOKFMHZSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
-2.40
ALogP
10
HBA
5
HBD
165.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.53
Ki 1 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trichomonas vaginalis CHEMBL612884 | IC50 | 4.53 | 4.53 | 29500.0 | 1 |
| Bacillus anthracis CHEMBL613904 | Ki | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trichomonas vaginalis | IC50 | = | 29500.0 | nM | 4.53 | Growth inhibition of Trichomonas vaginalis T1 after 24 hrs by hemocytometry | 22579483 |
| Bacillus anthracis | Ki | = | 68000.0 | nM | 4.17 | Inhibition of inosine and alanine-induced germination of Bacillus anthracis Ster... | 17296608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6092635 | 10.1021/jm00377a007 | Human alphaherpesvirus 1 | 2 |
| 6092635 | 10.1021/jm00377a007 | Vaccinia virus | 2 |
| 4068000 | 10.1021/jm00149a033 | Adenosine deaminase | 2 |
| 17296608 | 10.1074/jbc.m611432200 | Bacillus anthracis | 2 |
| 20921305 | 10.1128/aac.01029-10 | Bacillus anthracis | 2 |
| 22579483 | 10.1016/j.bmcl.2012.03.087 | Trichomonas vaginalis | 2 |
| 11063610 | 10.1021/jm000287a | Phosphoglycerate kinase | 1 |
| 4068000 | 10.1021/jm00149a033 | Unchecked | 1 |
| 6620307 | 10.1021/jm00364a023 | Adenosine deaminase | 1 |
| 6620307 | 10.1021/jm00364a023 | Bos taurus | 1 |
| 20921305 | 10.1128/aac.01029-10 | J774.A1 | 1 |
| 21755941 | 10.1021/jm200650j | Adenosine deaminase-like protein | 1 |
| 28933546 | 10.1021/acs.jmedchem.7b01066 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine