Compound Detail
CHEMBL5428835
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COc1ccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cc1
Basic Information
| ChEMBL ID | CHEMBL5428835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYNHPSFRDBKPHQ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
3.43
ALogP
9
HBA
2
HBD
106.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.02
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-24 CHEMBL614774 | EC50 | 7.02 | 7.02 | 95.0 | 1 |
| 5637 CHEMBL612565 | EC50 | 6.97 | 6.97 | 106.0 | 1 |
| Casein kinase I isoform epsilon CHEMBL4937 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| U2OS CHEMBL615023 | EC50 | 6.79 | 6.79 | 164.0 | 1 |
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| UMUC3 CHEMBL612799 | EC50 | 5.24 | 5.24 | 5784.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-24 | EC50 | = | 95.0 | nM | 7.02 | Antiproliferative activity against human T24 cells assessed as reduction in cell... | 37204207 |
| 5637 | EC50 | = | 106.0 | nM | 6.97 | Antiproliferative activity against human 5637 cells assessed as reduction in cel... | 37204207 |
| Casein kinase I isoform epsilon | IC50 | = | 110.0 | nM | 6.96 | Inhibition of CK1epsilon (unknown origin) | 37204207 |
| U2OS | EC50 | = | 164.0 | nM | 6.79 | Antiproliferative activity against human U2OS cells assessed as reduction in cel... | 37204207 |
| Casein kinase I isoform delta | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as ... | 37204207 |
| UMUC3 | EC50 | = | 5784.0 | nM | 5.24 | Antiproliferative activity against human UMUC3 cells assessed as reduction in ce... | 37204207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37204207 | 10.1021/acs.jmedchem.2c01180 | Casein kinase I isoform epsilon | 1 |
| 37204207 | 10.1021/acs.jmedchem.2c01180 | Casein kinase I isoform delta | 1 |
| 37204207 | 10.1021/acs.jmedchem.2c01180 | Unchecked | 1 |
| 37204207 | 10.1021/acs.jmedchem.2c01180 | T-24 | 1 |
| 37204207 | 10.1021/acs.jmedchem.2c01180 | 5637 | 1 |
| 37204207 | 10.1021/acs.jmedchem.2c01180 | UMUC3 | 1 |
| 37204207 | 10.1021/acs.jmedchem.2c01180 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine