Compound Detail
CHEMBL4107818
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Cc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C[C@H]1CCCN1C(=O)/C=C/CN(C)C
Basic Information
| ChEMBL ID | CHEMBL4107818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBDKHMQBZNCDSH-ZRGXPQFDSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
4.70
ALogP
7
HBA
0
HBD
76.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.04 | 9.04 | 0.9 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.61 | 8.61 | 2.4 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.72 | 7.72 | 18.9 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 5.16 | 5.16 | 6891.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.92 | nM | 9.04 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
| Tyrosine-protein kinase Lck | IC50 | = | 2.43 | nM | 8.61 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
| Tyrosine-protein kinase Lck | IC50 | = | 2.43 | nM | 8.61 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
| Epidermal growth factor receptor | IC50 | = | 18.85 | nM | 7.72 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 6891.0 | nM | 5.16 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
Data from ChEMBL 36 via Core Engine