Compound Detail
CHEMBL3971895
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Basic Information
| ChEMBL ID | CHEMBL3971895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLAIUOJBVWWLOO-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
314.7
MW (Da)
1.10
ALogP
4
HBA
3
HBD
122.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.11
EC50 1 meas. best 7.28
Ki 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.11 | 6.82 | 78.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Ki | 7.01 | 7.01 | 98.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | EC50 | = | 52.0 | nM | 7.28 | Inhibition of IDO1 in IFNgamma-induced human MDA-MB-231 cells using tryptophan a... | 27994758 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of N-terminus 6xHis-tagged human IDO1 expressed in Escherichia coli M... | 27994758 |
| Indoleamine 2,3-dioxygenase 1 | Ki | = | 98.0 | nM | 7.01 | Inhibition of N-terminus 6xHis-tagged human IDO1 expressed in Escherichia coli M... | 27994758 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 296.0 | nM | 6.53 | Inhibition of N-terminus 6xHis-tagged human IDO1 expressed in Escherichia coli M... | 27994758 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of N-terminal 6xHis-tagged human TDO expressed in Escherichia cli Ros... | 27994758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994758 | 10.1021/acsmedchemlett.6b00359 | Indoleamine 2,3-dioxygenase 1 | 7 |
| 27994758 | 10.1021/acsmedchemlett.6b00359 | NON-PROTEIN TARGET | 2 |
| 27994758 | 10.1021/acsmedchemlett.6b00359 | Tryptophan 2,3-dioxygenase | 2 |
Data from ChEMBL 36 via Core Engine