Compound Detail
CHEMBL3699281
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[C-]#[N+]c1cnc2c(NCC)nc(Nc3cc(C#N)cc(N4CC[C@@H](NC(=O)OC)[C@H](O)C4)c3Cl)nn12
Basic Information
| ChEMBL ID | CHEMBL3699281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKAFZEOLMPAXTF-CZUORRHYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
510.9
MW (Da)
2.67
ALogP
11
HBA
4
HBD
157.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 8.53 | 8.53 | 3.0 | 1 |
| Casein kinase II subunit alpha CHEMBL3629 | IC50 | 8.33 | 8.33 | 4.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit alpha' | IC50 | = | 2.95 | nM | 8.53 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 4.71 | nM | 8.33 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
| Casein kinase II subunit alpha | IC50 | = | 4.71 | nM | 8.33 | Kinase Assay: The effectiveness of compounds of the present invention as inhibit... | - |
Data from ChEMBL 36 via Core Engine