Compound Detail
CHEMBL4578334
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Basic Information
| ChEMBL ID | CHEMBL4578334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJJSJNMGOHDNGX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4595547 |
| Active Moiety | CHEMBL4595547 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
268.1
MW (Da)
3.97
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.7 | 5.55 | 1990.0 | 2 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.32 | 5.27 | 4820.0 | 2 |
| Indoleamine 2,3-dioxygenase 2 CHEMBL2189159 | IC50 | 5.12 | 5.12 | 7680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1990.0 | nM | 5.7 | Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 ... | 30469041 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectroph... | 30469041 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 4820.0 | nM | 5.32 | Inhibition of human TDO expressed in human T-REx cells using L-tryptophan as sub... | 30469041 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of TDO (unknown origin) using L-tryptophan as substrate by spectropho... | 30469041 |
| Indoleamine 2,3-dioxygenase 2 | IC50 | = | 7680.0 | nM | 5.12 | Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as su... | 30469041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30469041 | 10.1016/j.ejmech.2018.11.010 | Indoleamine 2,3-dioxygenase 1 | 4 |
| 30469041 | 10.1016/j.ejmech.2018.11.010 | Tryptophan 2,3-dioxygenase | 3 |
| 30469041 | 10.1016/j.ejmech.2018.11.010 | Indoleamine 2,3-dioxygenase 2 | 2 |
| 30469041 | 10.1016/j.ejmech.2018.11.010 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine