Compound Detail
CHEMBL4460536
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CC(C)(C)c1ccc(S(=O)(=O)O/N=C2\C=C(N[C@H](Cc3ccccc3)C(=O)Nc3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4460536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGEVAZCXHQJRNW-DBMSAFSUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
675.7
MW (Da)
7.03
ALogP
7
HBA
2
HBD
113.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated u... | 31999451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31999451 | 10.1021/acs.jmedchem.9b01386 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | HCT-116 | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | SK-OV-3 | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | A549 | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine