Compound Detail
CHEMBL4636432
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CC[C@@H](C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4636432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVISOYBMIRDZIW-QHCPKHFHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
4.15
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant human full-length FLAG-tagged ITK expressed in Sf9 cel... | 31830635 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 4.0 | nM | 8.4 | Inhibition of ITK (unknown origin) | 36959108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31830635 | 10.1016/j.ejmech.2019.111918 | Tyrosine-protein kinase ITK/TSK | 1 |
| 36959108 | 10.1021/acs.jmedchem.2c02078 | Tyrosine-protein kinase ITK/TSK | 1 |
Data from ChEMBL 36 via Core Engine