Compound Detail
CHEMBL4579018
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CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2
Basic Information
| ChEMBL ID | CHEMBL4579018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTEYEFPSJPSRRA-NRFANRHFSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
5.23
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.37
Kd 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.37 | 5.24 | 4300.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Kd | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells incubated for 6 hrs ... | 33215494 |
| Indoleamine 2,3-dioxygenase 1 | Kd | = | 6500.0 | nM | 5.19 | Binding affinity to wild type human His-tagged IDO1 expressed in Escherichia col... | 33215494 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of recombinant human IDO1 expressed in Escherichia coli T7 incubated ... | 33215494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33215494 | 10.1021/acs.jmedchem.0c00925 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 27575476 | 10.1016/j.bmcl.2016.08.044 | Amine oxidase [flavin-containing] B | 1 |
| 27575476 | 10.1016/j.bmcl.2016.08.044 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine