Compound Detail
CHEMBL4584081
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Basic Information
| ChEMBL ID | CHEMBL4584081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDJVGIGMQKDCAS-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
1.77
ALogP
6
HBA
0
HBD
64.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Ki 2 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 6.3 | 5.745 | 500.0 | 2 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | Ki | 5.63 | 5.63 | 2360.0 | 1 |
| Indoleamine 2,3-dioxygenase 2 CHEMBL3627587 | IC50 | 4.69 | 4.395 | 20320.0 | 2 |
| Indoleamine 2,3-dioxygenase 2 CHEMBL3627587 | Ki | 4.41 | 4.41 | 39110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human TDO transfected in HEK293 cells assessed as reduction in kyn... | 31580660 |
| Tryptophan 2,3-dioxygenase | Ki | = | 2360.0 | nM | 5.63 | Uncompetitive inhibition of recombinant human TDO expressed in Escherichia coli ... | 31580660 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of recombinant human TDO expressed in Escherichia coli BL21 (DE3) ass... | 31580660 |
| Indoleamine 2,3-dioxygenase 2 | IC50 | = | 20320.0 | nM | 4.69 | Inhibition of human IDO2 transfected in human U87MG cells assessed as reduction ... | 31580660 |
| Indoleamine 2,3-dioxygenase 2 | Ki | = | 39110.0 | nM | 4.41 | Uncompetitive inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residue... | 31580660 |
| Indoleamine 2,3-dioxygenase 2 | IC50 | = | 79910.0 | nM | 4.1 | Inhibition of C-terminal His6-tagged human IDO2 (14 to 420 residues) expressed i... | 31580660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31580660 | 10.1021/acs.jmedchem.9b01079 | Indoleamine 2,3-dioxygenase 1 | 5 |
| 31580660 | 10.1021/acs.jmedchem.9b01079 | Indoleamine 2,3-dioxygenase 2 | 3 |
| 31580660 | 10.1021/acs.jmedchem.9b01079 | Tryptophan 2,3-dioxygenase | 3 |
Data from ChEMBL 36 via Core Engine