Compound Detail
CHEMBL4792322
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Basic Information
| ChEMBL ID | CHEMBL4792322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMLMGTBZCLAAPL-AWEZNQCLSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
1.76
ALogP
8
HBA
3
HBD
107.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.13 | 7.565 | 7.4 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 111.67 | mL.min-1.kg-1 | Mus musculus |
| F | 68.0 | % | Mus musculus |
| T1/2 | 8.1 | 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 | = | 7.4 | nM | 8.13 | Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH pep... | 27167172 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-indu... | 27167172 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6600.0 | nM | 5.18 | Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by radio... | 27167172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27167172 | 10.1021/acs.jmedchem.5b01938 | ADMET | 4 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Unchecked | 2 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Serine/threonine-protein kinase Chk1 | 2 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Cytochrome P450 1A2 | 1 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Cytochrome P450 2A6 | 1 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Cytochrome P450 2C9 | 1 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Cytochrome P450 2C19 | 1 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Cytochrome P450 2D6 | 1 |
| 27167172 | 10.1021/acs.jmedchem.5b01938 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine