Compound Detail
CHEMBL4455438
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Basic Information
| ChEMBL ID | CHEMBL4455438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBZZRNAHXDSIJH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.4
MW (Da)
0.89
ALogP
9
HBA
4
HBD
172.8
PSA (Ų)
0.10
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.89 | 7.515 | 13.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.767 | hr | Homo sapiens |
| T1/2 | 1.067 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-f... | 32071686 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 73.0 | nM | 7.14 | Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Ros... | 32071686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32071686 | 10.1021/acsmedchemlett.9b00572 | ADMET | 3 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | UDP-glucuronosyltransferase 1A9 | 1 |
Data from ChEMBL 36 via Core Engine