Compound Detail
CHEMBL3979355
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CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1
Basic Information
| ChEMBL ID | CHEMBL3979355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCFFREMLXLZNHE-GRBCXPRBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
4.42
ALogP
11
HBA
1
HBD
138.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.89 | 8.635 | 1.3 | 2 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 7.95 | 7.95 | 11.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.3 | nM | 8.89 | Inhibition of BTK (unknown origin) | 29631132 |
| Tyrosine-protein kinase BTK | IC50 | = | 4.2 | nM | 8.38 | Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by... | 35302767 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 11.3 | nM | 7.95 | Inhibition of ErbB4/HER4 (unknown origin) | 29631132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35302767 | 10.1021/acs.jmedchem.1c01170 | Tyrosine-protein kinase BTK | 2 |
| 29631132 | 10.1016/j.ejmech.2018.03.062 | Janus Kinase (JAK) | 1 |
| 29631132 | 10.1016/j.ejmech.2018.03.062 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 29631132 | 10.1016/j.ejmech.2018.03.062 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine