Compound Detail
CHEMBL3764637
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Basic Information
| ChEMBL ID | CHEMBL3764637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIBPOBGOGLVDMA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
1.92
ALogP
6
HBA
2
HBD
94.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.2 | 7.355 | 6.3 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 6.3 | nM | 8.2 | Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Uli... | 26701356 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed... | 26701356 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed... | 26701356 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed... | 26701356 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of TYK2 in human Jurkat cells assessed as reduction in IL-23-induced ... | 26701356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26701356 | 10.1021/acs.jmedchem.5b01857 | Unchecked | 3 |
| 26701356 | 10.1021/acs.jmedchem.5b01857 | Non-receptor tyrosine-protein kinase TYK2 | 2 |
| 26701356 | 10.1021/acs.jmedchem.5b01857 | Tyrosine-protein kinase JAK3 | 1 |
| 26701356 | 10.1021/acs.jmedchem.5b01857 | Tyrosine-protein kinase JAK2 | 1 |
| 26701356 | 10.1021/acs.jmedchem.5b01857 | Tyrosine-protein kinase JAK1 | 1 |
Data from ChEMBL 36 via Core Engine