Compound Detail
CHEMBL4096683
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Basic Information
| ChEMBL ID | CHEMBL4096683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQEDGKFVSWOMSY-AWEZNQCLSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
3.10
ALogP
3
HBA
4
HBD
82.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
EC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.021 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.12 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of CHK1 (unknown origin) | 29301085 |
| Serine/threonine-protein kinase Chk1 | EC50 | = | 53.0 | nM | 7.28 | Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-in... | 29301085 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11600.0 | nM | 4.94 | Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by pa... | 29301085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Serine/threonine-protein kinase Chk1 | 2 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Liver | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | ADMET | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | No relevant target | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine