Compound Detail
CHEMBL4645973
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Basic Information
| ChEMBL ID | CHEMBL4645973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKMKNKXSNDAZJT-QHHAFSJGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
2.17
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.22 | 7.07 | 60.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant human TDO expressed in Escherichia coli BL21 using L-T... | 32247733 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of IDO1 in human HeLa cells | 32247733 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of IDO1 (unknown origin) | 32247733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32247733 | 10.1016/j.bmcl.2020.127159 | Indoleamine 2,3-dioxygenase 1 | 4 |
| 32247733 | 10.1016/j.bmcl.2020.127159 | No relevant target | 1 |
| 32247733 | 10.1016/j.bmcl.2020.127159 | Tryptophan 2,3-dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine