Compound Detail
CHEMBL3933835
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COc1cc(C(=O)Nc2cn3nc(-c4c(-c5ccc(F)cc5)nn(C)c4N4CCNCC4)ccc3n2)ccn1
Basic Information
| ChEMBL ID | CHEMBL3933835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUPXHUQZOIPXOD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
3.00
ALogP
10
HBA
2
HBD
114.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Casein kinase I isoform epsilon CHEMBL4937 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase I isoform delta | IC50 | = | 0.8 | nM | 9.1 | Kinase Assay: The kinase assay was performed in V-bottom 384-well plates. The fi... | - |
| Casein kinase I isoform epsilon | IC50 | = | 3.6 | nM | 8.44 | Kinase Assay: The kinase assay was performed in V-bottom 384-well plates. The fi... | - |
Data from ChEMBL 36 via Core Engine