Compound Detail
CHEMBL4649099
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Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(S(C)(=O)=O)c12
Basic Information
| ChEMBL ID | CHEMBL4649099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPWQPQJTUFYUPY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
3.20
ALogP
9
HBA
1
HBD
119.7
PSA (Ų)
0.40
QED
1
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 | 9.05 | 9.05 | 0.9 | 1 |
| KARPAS-422 CHEMBL2366368 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
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 | = | 0.9 | nM | 9.05 | Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 min... | 32580550 |
| KARPAS-422 | IC50 | = | 1.6 | nM | 8.8 | 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