Compound Detail
CHEMBL3936225
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Basic Information
| ChEMBL ID | CHEMBL3936225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBKKAFOEYAYEPD-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
313.3
MW (Da)
2.02
ALogP
6
HBA
4
HBD
122.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.11
EC50 1 meas. best 6.95
Ki 1 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.11 | 6.755 | 78.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | EC50 | 6.95 | 6.95 | 113.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Ki | 6.91 | 6.91 | 122.0 | 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 | 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 | EC50 | = | 113.0 | nM | 6.95 | Inhibition of IDO1 in IFNgamma-induced human MDA-MB-231 cells using tryptophan a... | 27994758 |
| Indoleamine 2,3-dioxygenase 1 | Ki | = | 122.0 | nM | 6.91 | Inhibition of N-terminus 6xHis-tagged human IDO1 expressed in Escherichia coli M... | 27994758 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 397.0 | nM | 6.4 | 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 | 6 |
| 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