Compound Detail
CHEMBL1644447
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Basic Information
| ChEMBL ID | CHEMBL1644447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCHKHDDJQCHYKT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
289.3
MW (Da)
2.10
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 6.07 | 6.07 | 858.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.06 | 6.055 | 880.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | IC50 | = | 858.0 | nM | 6.07 | Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formati... | 32871341 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction i... | 37866714 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 886.0 | nM | 6.05 | Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine format... | 32871341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21111625 | 10.1016/j.bmc.2010.11.001 | No relevant target | 1 |
| 21111625 | 10.1016/j.bmc.2010.11.001 | Escherichia coli | 1 |
| 21111625 | 10.1016/j.bmc.2010.11.001 | Staphylococcus aureus | 1 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | Tryptophan 2,3-dioxygenase | 1 |
| 37866714 | 10.1016/j.bmcl.2023.129532 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine