Compound Detail
CHEMBL4448921
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Basic Information
| ChEMBL ID | CHEMBL4448921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLCNIAWQMQCAFR-OAHLLOKOSA-N |
7
Targets
7
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
2.06
ALogP
10
HBA
3
HBD
125.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Z-138 CHEMBL4483276 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| JeKo-1 CHEMBL4296445 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Ramos CHEMBL614629 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.81 | 6.81 | 155.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 5.7 | 5.7 | 1991.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 363.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 370.0 | ng.hr.mL-1 | Mus musculus |
| CL | 135.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2093.87 | nM | Mus musculus |
| MRT | 0.8 | hr | Mus musculus |
| T1/2 | 2.23 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues)... | 30986571 |
| Z-138 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human Z138 cells incubated for 72 hrs by cellTiter 96 aqueous one ... | 30986571 |
| JeKo-1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human JeKo1 cells incubated for 72 hrs by cellTiter 96 aqueous one... | 30986571 |
| MV4-11 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of human MV411 cells incubated for 72 hrs by cellTiter 96 aqueous one... | 30986571 |
| Ramos | IC50 | = | 95.0 | nM | 7.02 | Inhibition of human Ramos cells incubated for 72 hrs by cellTiter 96 aqueous one... | 30986571 |
| Unchecked | IC50 | = | 155.0 | nM | 6.81 | Inhibition of human Mino cells incubated for 72 hrs by cellTiter 96 aqueous one ... | 30986571 |
| RPMI-8226 | IC50 | = | 1991.0 | nM | 5.7 | Inhibition of human RPMI8226 cells incubated for 72 hrs by cellTiter 96 aqueous ... | 30986571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30986571 | 10.1016/j.ejmech.2019.03.062 | ADMET | 8 |
| 30986571 | 10.1016/j.ejmech.2019.03.062 | Unchecked | 2 |
| 30986571 | 10.1016/j.ejmech.2019.03.062 | Serine/threonine-protein kinase Chk1 | 1 |
| 30986571 | 10.1016/j.ejmech.2019.03.062 | RPMI-8226 | 1 |
| 30986571 | 10.1016/j.ejmech.2019.03.062 | Ramos | 1 |
| 30986571 | 10.1016/j.ejmech.2019.03.062 | JeKo-1 | 1 |
| 30986571 | 10.1016/j.ejmech.2019.03.062 | MV4-11 | 1 |
| 30986571 | 10.1016/j.ejmech.2019.03.062 | Z-138 | 1 |
| 30986571 | 10.1016/j.ejmech.2019.03.062 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine