Compound Detail
CHEMBL4638412
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CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(F)(F)F)nc3)c12
Basic Information
| ChEMBL ID | CHEMBL4638412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFHWRUMPRHUZKG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
3.90
ALogP
8
HBA
1
HBD
98.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pfeiffer CHEMBL4296489 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Polycomb protein EED CHEMBL2189117 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pfeiffer | IC50 | = | 0.03 | nM | 10.52 | Growth inhibition of human Pfeiffer cells incubated for 7 days by WST8 assay | 32580550 |
| Polycomb protein EED | IC50 | = | 0.3 | nM | 9.52 | Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 min... | 32580550 |
| KARPAS-422 | IC50 | = | 1.7 | nM | 8.77 | 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 | 3 |
| 32580550 | 10.1021/acs.jmedchem.0c00479 | Polycomb protein EED | 1 |
| 32580550 | 10.1021/acs.jmedchem.0c00479 | KARPAS-422 | 1 |
| 32580550 | 10.1021/acs.jmedchem.0c00479 | Pfeiffer | 1 |
Data from ChEMBL 36 via Core Engine