Compound Detail
CHEMBL5570653
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Basic Information
| ChEMBL ID | CHEMBL5570653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCJWSMRXTGSORO-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
14
PK Parameters
8
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.16
ALogP
9
HBA
1
HBD
93.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.7 | 6.96 | 20.0 | 2 |
| CT26 CHEMBL613866 | IC50 | 5.39 | 5.2 | 4100.0 | 2 |
| B16-F10 CHEMBL612656 | IC50 | 5.31 | 5.15 | 4900.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 604.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 605.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 949.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 962.3 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 55.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 210.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.3241 | ug.mL-1 | Rattus norvegicus |
| F | 31.8 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Tmax | 1.4 | hr | Rattus norvegicus |
| Vd | 4.7 | L.kg-1 | Rattus norvegicus |
| Vd | 38.8 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 0.11 | nM | 9.96 | Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incuba... | 38587857 |
| Jurkat | IC50 | = | 20.0 | nM | 7.7 | Synergistic antiproliferative activity against human Jurkat cells assessed as re... | 38587857 |
| Jurkat | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human Jurkat cells assessed as reduction in c... | 38587857 |
| CT26 | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against mouse CT26 cells assessed as reduction in cel... | 38587857 |
| B16-F10 | IC50 | = | 4900.0 | nM | 5.31 | Synergistic antiproliferative activity against mouse B16-F10 cells assessed as r... | 38587857 |
| CT26 | IC50 | = | 9700.0 | nM | 5.01 | Synergistic antiproliferative activity against mouse CT26 cells assessed as redu... | 38587857 |
| B16-F10 | IC50 | = | 10300.0 | nM | 4.99 | Antiproliferative activity against mouse B16-F10 cells assessed as reduction in ... | 38587857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38587857 | 10.1021/acs.jmedchem.3c02231 | ADMET | 26 |
| 38587857 | 10.1021/acs.jmedchem.3c02231 | B16-F10 | 11 |
| 38587857 | 10.1021/acs.jmedchem.3c02231 | CT26 | 6 |
| 38587857 | 10.1021/acs.jmedchem.3c02231 | Jurkat | 5 |
| 38587857 | 10.1021/acs.jmedchem.3c02231 | Unchecked | 3 |
| 38587857 | 10.1021/acs.jmedchem.3c02231 | HepG2 | 2 |
| 38587857 | 10.1021/acs.jmedchem.3c02231 | Cell membrane | 2 |
| 38587857 | 10.1021/acs.jmedchem.3c02231 | DNA-dependent protein kinase catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine