Compound Detail
CHEMBL4105521
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O=C(NCCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4105521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUZBRSBHYNTKJU-ULJHMMPZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
604.6
MW (Da)
6.04
ALogP
10
HBA
2
HBD
160.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Kd 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myc proto-oncogene protein CHEMBL1250348 | Kd | 8.77 | 8.77 | 1.7 | 1 |
| Daudi CHEMBL614281 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myc proto-oncogene protein | Kd | = | 1.7 | nM | 8.77 | Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-My... | - |
| Daudi | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human Daudi Burkitt lymphoma cells expressing c-Myc assesse... | - |
| HL-60 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human HL60 cells expressing c-Myc assessed as growth inhibi... | - |
Data from ChEMBL 36 via Core Engine