Compound Detail
CHEMBL4755937
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C[C@@H](c1nc2ccc(Cl)cc2[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4755937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGMKPGXMULYDDV-OAGGEKHMSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
407.9
MW (Da)
6.98
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.52 | 7.9925 | 3.0 | 4 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 7.92 | 7.92 | 12.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated f... | 33738077 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hr... | 33603977 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hr... | 33603977 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated f... | 33738077 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for... | 33603977 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as trypto... | 33738077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33603977 | 10.1021/acsmedchemlett.0c00668 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 33738077 | 10.1021/acsmedchemlett.1c00014 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 33738077 | 10.1021/acsmedchemlett.1c00014 | ADMET | 3 |
| 33603977 | 10.1021/acsmedchemlett.0c00668 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine