Compound Detail
CHEMBL4787695
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Basic Information
| ChEMBL ID | CHEMBL4787695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGLAAILBKHAJFQ-UHFFFAOYSA-N |
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
345.7
MW (Da)
2.97
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 8.4 | 7.815 | 4.0 | 4 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.3 | 7.655 | 5.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of TDO (unknown origin) assessed as reduction in L-kynurenine formati... | 32871341 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of TDO (unknown origin) | 35696861 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine format... | 32871341 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of IDO1 (unknown origin) | 35696861 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 59.0 | nM | 7.23 | Inhibition of TDO in human A 172 cells assessed as reduction in L-kynurenine for... | 32871341 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 59.0 | nM | 7.23 | Inhibition of TDO in human A-172 cells | 35696861 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 98.0 | nM | 7.01 | Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction i... | 32871341 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 98.0 | nM | 7.01 | Inhibition of IDO1 in human HeLa cells | 35696861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32871341 | 10.1016/j.ejmech.2020.112703 | Unchecked | 6 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | Indoleamine 2,3-dioxygenase 1 | 4 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | Tryptophan 2,3-dioxygenase | 4 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | No relevant target | 3 |
| 35696861 | 10.1016/j.ejmech.2022.114524 | Unchecked | 3 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | ADMET | 2 |
| 35696861 | 10.1016/j.ejmech.2022.114524 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 35696861 | 10.1016/j.ejmech.2022.114524 | Tryptophan 2,3-dioxygenase | 2 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | N6-adenosine-methyltransferase catalytic subunit | 1 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 | 1 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | RNA cytosine C(5)-methyltransferase NSUN2 | 1 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | Histone acetyltransferase type B catalytic subunit | 1 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | HeLa | 1 |
| 32871341 | 10.1016/j.ejmech.2020.112703 | A 172 | 1 |
Data from ChEMBL 36 via Core Engine