Compound Detail
CHEMBL4637258
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CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1.Cl
Basic Information
| ChEMBL ID | CHEMBL4637258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLLJPGRENBHTHL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4648912 |
| Active Moiety | CHEMBL4648912 |
1
Targets
1
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
4.85
ALogP
7
HBA
2
HBD
114.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.53 | 4.53 | 29258.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3208.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9598.0 | ng.hr.mL-1 | Mus musculus |
| CL | 25.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5591.14 | nM | Mus musculus |
| F | 49.0 | % | Mus musculus |
| T1/2 | 3.367 | hr | Homo sapiens |
| T1/2 | 1.95 | hr | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 29258.0 | nM | 4.53 | Inhibition of human ERG stably expressed in HEK293 cells | 32453591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32453591 | 10.1021/acs.jmedchem.0c00456 | ADMET | 15 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | MCF7:TAM1 | 2 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | No relevant target | 1 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Cytochrome P450 1A2 | 1 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Cytochrome P450 2A6 | 1 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Cytochrome P450 2C8 | 1 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Cytochrome P450 2C9 | 1 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Cytochrome P450 2C19 | 1 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Cytochrome P450 2D6 | 1 |
| 32453591 | 10.1021/acs.jmedchem.0c00456 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine