Compound Detail
CHEMBL3752060
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Basic Information
| ChEMBL ID | CHEMBL3752060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTRRAUACYORZLX-WMZOPIPTSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
3.78
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.89
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 80.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated f... | 31264862 |
| Indoleamine 2,3-dioxygenase 1 | EC50 | = | 130.0 | nM | 6.89 | Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by N... | 32292562 |
| Tryptophan 2,3-dioxygenase | EC50 | = | 250.0 | nM | 6.6 | Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based as... | 32292562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292562 | 10.1021/acsmedchemlett.0c00004 | ADMET | 3 |
| 26642377 | 10.1021/acs.jmedchem.5b01390 | Indoleamine 2,3-dioxygenase 1 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | No relevant target | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Unchecked | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 32292562 | 10.1021/acsmedchemlett.0c00004 | Tryptophan 2,3-dioxygenase | 1 |
| 31264862 | 10.1021/acs.jmedchem.9b00662 | Indoleamine 2,3-dioxygenase 1 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine