Compound Detail
CHEMBL4098292
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O=C1NC(=S)S/C1=C/c1ccc(C(=O)NCCCCCNC(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4098292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUNUQSLTFGSOOJ-XQNSMLJCSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
631.7
MW (Da)
4.69
ALogP
11
HBA
4
HBD
181.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.1
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myc proto-oncogene protein CHEMBL1250348 | Kd | 9.1 | 8.2367 | 0.8 | 3 |
| Daudi CHEMBL614281 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myc proto-oncogene protein | Kd | = | 0.8 | nM | 9.1 | Binding affinity to recombinant truncated N-terminal hexahistidine-tagged c-Myc ... | - |
| Myc proto-oncogene protein | Kd | = | 4.7 | nM | 8.33 | Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-My... | - |
| Myc proto-oncogene protein | Kd | = | 53.0 | nM | 7.28 | Binding affinity to recombinant truncated N-terminal hexahistidine-tagged c-Myc ... | - |
| Daudi | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human Daudi Burkitt lymphoma cells expressing c-Myc assesse... | - |
| HL-60 | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human HL60 cells expressing c-Myc assessed as growth inhibi... | - |
Data from ChEMBL 36 via Core Engine