Compound Detail
CHEMBL3806191
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Basic Information
| ChEMBL ID | CHEMBL3806191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJQYSQDWCYFLKB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
2.91
ALogP
3
HBA
3
HBD
80.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.85
IC50 1 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| Mycocyclosin synthase CHEMBL1681615 | Kd | 4.85 | 4.35 | 14000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 1220.0 | nM | 5.91 | Inhibition of CYP1A1/CYP1A2 in human liver microsomes using ethoxyresorufin as s... | 27002486 |
| Mycocyclosin synthase | Kd | = | 14000.0 | nM | 4.85 | Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in E... | 27002486 |
| Mycocyclosin synthase | Kd | = | 140000.0 | nM | 3.85 | 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 | ADMET | 2 |
| 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