Compound Detail
CHEMBL3805159
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Basic Information
| ChEMBL ID | CHEMBL3805159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIPHDXIYQIAWDD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
3.99
ALogP
5
HBA
5
HBD
121.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycocyclosin synthase CHEMBL1681615 | Kd | 6.54 | 5.945 | 290.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycocyclosin synthase | Kd | = | 290.0 | nM | 6.54 | Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in E... | 27002486 |
| Mycocyclosin synthase | Kd | = | 4500.0 | nM | 5.35 | Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in E... | 27002486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27002486 | 10.1021/acs.jmedchem.6b00007 | Mycocyclosin synthase | 2 |
| 27002486 | 10.1021/acs.jmedchem.6b00007 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine