Compound Detail
CHEMBL4637520
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CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CC4)nc3)c12
Basic Information
| ChEMBL ID | CHEMBL4637520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMLWIABJRSYZDK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
15
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
3.76
ALogP
8
HBA
1
HBD
98.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pfeiffer CHEMBL4296489 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Polycomb protein EED CHEMBL2189117 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1700.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3753.6 | nM | Mus musculus |
| F | 75.0 | % | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pfeiffer | IC50 | = | 0.02 | nM | 10.7 | Growth inhibition of human Pfeiffer cells incubated for 7 days by WST8 assay | 32580550 |
| Polycomb protein EED | IC50 | = | 0.2 | nM | 9.7 | Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 min... | 32580550 |
| KARPAS-422 | IC50 | = | 0.5 | nM | 9.3 | Growth inhibition of human KARPAS422 cells incubated for 7 days by WST8 assay | 32580550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32580550 | 10.1021/acs.jmedchem.0c00479 | ADMET | 11 |
| 32580550 | 10.1021/acs.jmedchem.0c00479 | KARPAS-422 | 5 |
| 32580550 | 10.1021/acs.jmedchem.0c00479 | Polycomb protein EED | 3 |
| 34613724 | 10.1021/acs.jmedchem.1c01059 | No relevant target | 2 |
| 32580550 | 10.1021/acs.jmedchem.0c00479 | Pfeiffer | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine