Compound Detail
CHEMBL3765517
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CC(C)[C@H](C)n1cc(-c2cc(N3CCS(=O)(=O)CC3)n(C)n2)c2[nH]nc(N)c2c1=O
Basic Information
| ChEMBL ID | CHEMBL3765517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUYFNYPOTZWGKF-LBPRGKRZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
1.16
ALogP
9
HBA
2
HBD
131.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 8.92 | 7.78 | 1.2 | 2 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of recombinant human TYK2 kinase domain (885-1176 residues) using Uli... | 26701356 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed... | 26701356 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed... | 26701356 |
| Tyrosine-protein kinase JAK1 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of JAK1 (unknown origin) using Ulight-JAK1 substrate peptide assessed... | 26701356 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 230.0 | nM | 6.64 | 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 JAK2 | 1 |
| 26701356 | 10.1021/acs.jmedchem.5b01857 | Tyrosine-protein kinase JAK1 | 1 |
| 26701356 | 10.1021/acs.jmedchem.5b01857 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine