Compound Detail
CHEMBL592704
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Cl.c1ccc2c(c1)nc(NCCCNCCCNc1nc3ccccc3c3[nH]c4ccccc4c13)c1c3ccccc3[nH]c21
Basic Information
| ChEMBL ID | CHEMBL592704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYDJHCKYSXRFBE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1197989 |
| Active Moiety | CHEMBL1197989 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
7.95
ALogP
5
HBA
5
HBD
93.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Detroit 551 CHEMBL614284 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 68.0 | nM | 7.17 | Antiproliferative activity against human HeLa cells by MTT assay | 20171108 |
| PC-3 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human PC3 cells by MTT assay | 20171108 |
| NON-PROTEIN TARGET | IC50 | = | 90.0 | nM | 7.05 | Antiproliferative activity against human SKHep cells by MTT assay | 20171108 |
| A549 | IC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human A549 cells by MTT assay | 20171108 |
| Detroit 551 | IC50 | = | 1980.0 | nM | 5.7 | Antiproliferative activity against human Detroit 551 cells by MTT assay | 20171108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20171108 | 10.1016/j.bmc.2010.01.033 | PC-3 | 12 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | HeLa | 6 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | DNA topoisomerase 1 | 2 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | A549 | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | NON-PROTEIN TARGET | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | Detroit 551 | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine