Compound Detail
CHEMBL3805279
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Basic Information
| ChEMBL ID | CHEMBL3805279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRRFETZFOOWFGO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
4.47
ALogP
5
HBA
5
HBD
101.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycocyclosin synthase CHEMBL1681615 | Kd | 5.2 | 5.2 | 6300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycocyclosin synthase | Kd | = | 6300.0 | nM | 5.2 | 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 | ADMET | 2 |
| 27002486 | 10.1021/acs.jmedchem.6b00007 | Mycocyclosin synthase | 1 |
| 27002486 | 10.1021/acs.jmedchem.6b00007 | Cytochrome P450 2C9 | 1 |
| 27002486 | 10.1021/acs.jmedchem.6b00007 | Cytochrome P450 2C19 | 1 |
| 27002486 | 10.1021/acs.jmedchem.6b00007 | Cytochrome P450 2D6 | 1 |
| 27002486 | 10.1021/acs.jmedchem.6b00007 | Cytochrome P450 3A4 | 1 |
| 27002486 | 10.1021/acs.jmedchem.6b00007 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine