Compound Detail
CHEMBL4520696
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CS(=O)(=O)c1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2
Basic Information
| ChEMBL ID | CHEMBL4520696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFPGIHOPIHUZBZ-WMQCIHAUSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
3.15
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.41
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | EC50 | 6.06 | 6.06 | 880.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 64.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | EC50 | = | 39.0 | nM | 7.41 | Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based as... | 32292562 |
| Indoleamine 2,3-dioxygenase 1 | EC50 | = | 880.0 | nM | 6.06 | Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by N... | 32292562 |
| Cytochrome P450 3A4 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of CYP3A4 (unknown origin) | 32292562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292562 | 10.1021/acsmedchemlett.0c00004 | ADMET | 3 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Unchecked | 2 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Tryptophan 2,3-dioxygenase | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine