Compound Detail
CHEMBL4849960
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Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOC[C@@H]4CO)nc32)cn1
Basic Information
| ChEMBL ID | CHEMBL4849960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IURVWZJAXQBDOE-ZDUSSCGKSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
0
Publications
0
Known Names
Molecular Properties
529.4
MW (Da)
2.54
ALogP
11
HBA
3
HBD
134.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase I isoform epsilon CHEMBL4937 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 6.48 | 6.48 | 333.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.35 | hr | Homo sapiens |
| T1/2 | 0.2167 | hr | Mus musculus |
| T1/2 | 0.3167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase I isoform epsilon | IC50 | = | 145.0 | nM | 6.84 | Inhibition of casein kinase 1epsilon (unknown origin) | - |
| Unchecked | IC50 | = | 162.0 | nM | 6.79 | Inhibition of serine 2 phosphorylation of Rbb1 of RNA polymerase II in human MDA... | - |
| Casein kinase I isoform delta | IC50 | = | 333.0 | nM | 6.48 | Inhibition of casein kinase 1delta (unknown origin) | - |
Data from ChEMBL 36 via Core Engine