Compound Detail
CHEMBL3628599
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Basic Information
| ChEMBL ID | CHEMBL3628599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHMWOYOVGULXFN-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
1.49
ALogP
7
HBA
0
HBD
88.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 7.52 | 7.4933 | 30.0 | 3 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.19 | 6.185 | 640.0 | 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 incubated for ... | 26348881 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of TDO (unknown origin) | 31999451 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formati... | 32871341 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 640.0 | nM | 6.19 | Inhibition of recombinant human IDO expressed in Escherichia coli incubated for ... | 26348881 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 658.0 | nM | 6.18 | Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine format... | 32871341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26348881 | 10.1021/acs.jmedchem.5b00921 | Unchecked | 5 |
| 26348881 | 10.1021/acs.jmedchem.5b00921 | Tryptophan 2,3-dioxygenase | 2 |
| 26348881 | 10.1021/acs.jmedchem.5b00921 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 26348881 | 10.1021/acs.jmedchem.5b00921 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 26348881 | 10.1021/acs.jmedchem.5b00921 | Epidermal growth factor receptor | 1 |
| 26348881 | 10.1021/acs.jmedchem.5b00921 | Mu-type opioid receptor | 1 |
| 26348881 | 10.1021/acs.jmedchem.5b00921 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 26348881 | 10.1021/acs.jmedchem.5b00921 | C-X-C chemokine receptor type 4 | 1 |
| 26348881 | 10.1021/acs.jmedchem.5b00921 | Aurora kinase A | 1 |
| 26348881 | 10.1021/acs.jmedchem.5b00921 | Catalase | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | Tryptophan 2,3-dioxygenase | 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 |
Data from ChEMBL 36 via Core Engine