Compound Detail
CHEMBL4854800
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O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC(F)F)C23
Basic Information
| ChEMBL ID | CHEMBL4854800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTJYPZHCSHQJME-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
13
PK Parameters
10
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
3.36
ALogP
7
HBA
1
HBD
82.4
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-422 CHEMBL2366368 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Polycomb protein EED CHEMBL2189117 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 58100.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 265200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 11.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.59 | mL.min-1.kg-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 36878.25 | nM | Mus musculus |
| F | 88.0 | % | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| T1/2 | 0.5833 | hr | Homo sapiens |
| T1/2 | 4.4 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-422 | IC50 | = | 1.2 | nM | 8.92 | Growth inhibition of human KARPAS-422 cells assessed as cell growth incubated fo... | 34613724 |
| Polycomb protein EED | IC50 | = | 1.6 | nM | 8.8 | Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-t... | 34613724 |
| Cytochrome P450 2C19 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of CYP2C19 (unknown origin) | 34613724 |
| Cytochrome P450 2C9 | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of CYP2C9 (unknown origin) | 34613724 |
| Cytochrome P450 2D6 | IC50 | = | 18900.0 | nM | 4.72 | Inhibition of CYP2D6 (unknown origin) | 34613724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34613724 | 10.1021/acs.jmedchem.1c01059 | ADMET | 18 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | Cytochrome P450 1A2 | 2 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | Cytochrome P450 2B6 | 2 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | Cytochrome P450 3A4 | 2 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | KARPAS-422 | 1 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | Polycomb protein EED | 1 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | Cytochrome P450 2C9 | 1 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | Cytochrome P450 2C19 | 1 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | Cytochrome P450 2D6 | 1 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine