Compound Detail
CHEMBL4289532
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CC[C@@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
Basic Information
| ChEMBL ID | CHEMBL4289532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPJAHFPWRJDNDC-HNNXBMFYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
462.4
MW (Da)
3.68
ALogP
6
HBA
2
HBD
98.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 7.52 | 7.52 | 30.2 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553 | IC50 | 6.56 | 6.56 | 273.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.33 | 4660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 30.17 | nM | 7.52 | Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... | 30460842 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 75.03 | nM | 7.12 | Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... | 30460842 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 109.95 | nM | 6.96 | Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... | 30460842 |
| Non-receptor tyrosine-protein kinase TYK2 | IC50 | = | 273.4 | nM | 6.56 | Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... | 30460842 |
| Unchecked | IC50 | = | 4660.0 | nM | 5.33 | Inhibition of cell proliferation of IL2-activated and CD3 and CD28 antibody-stim... | 30460842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30460842 | 10.1021/acs.jmedchem.8b00510 | Tyrosine-protein kinase JAK3 | 2 |
| 30460842 | 10.1021/acs.jmedchem.8b00510 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 30460842 | 10.1021/acs.jmedchem.8b00510 | Tyrosine-protein kinase JAK2 | 1 |
| 30460842 | 10.1021/acs.jmedchem.8b00510 | Tyrosine-protein kinase JAK1 | 1 |
| 30460842 | 10.1021/acs.jmedchem.8b00510 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine