Compound Detail
CHEMBL5440597
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Cc1cnc(Nc2ccc(OCCCCCC(=O)NO)c(Cl)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL5440597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKXQQEHLIWYXIN-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
591.1
MW (Da)
5.45
ALogP
9
HBA
5
HBD
154.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEL CHEMBL613888 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.69 | 5.69 | 2030.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.36 | 5.36 | 4370.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.2 | 5.2 | 6290.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.14 | 5.14 | 7230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEL | IC50 | = | 1270.0 | nM | 5.9 | Antiproliferative activity against HEL cells incubated for 72 hrs by CCK-8 assay | 37057760 |
| A549 | IC50 | = | 2030.0 | nM | 5.69 | Antiproliferative activity against human A549 cells incubated for 72 hrs by CCK-... | 37057760 |
| K562 | IC50 | = | 4370.0 | nM | 5.36 | Antiproliferative activity against human K562 cells incubated for 72 hrs by CCK-... | 37057760 |
| MCF7 | IC50 | = | 4840.0 | nM | 5.32 | Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK-... | 37057760 |
| PC-3 | IC50 | = | 6290.0 | nM | 5.2 | Antiproliferative activity against human PC-3 cells incubated for 72 hrs by CCK-... | 37057760 |
| HL-60 | IC50 | = | 6700.0 | nM | 5.17 | Antiproliferative activity against human HL-60 cells incubated for 72 hrs by CCK... | 37057760 |
| HeLa | IC50 | = | 7230.0 | nM | 5.14 | Antiproliferative activity against human HeLa cells incubated for 72 hrs by CCK-... | 37057760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37057760 | 10.1021/acs.jmedchem.3c00036 | K562 | 1 |
| 37057760 | 10.1021/acs.jmedchem.3c00036 | HL-60 | 1 |
| 37057760 | 10.1021/acs.jmedchem.3c00036 | HEL | 1 |
| 37057760 | 10.1021/acs.jmedchem.3c00036 | MCF7 | 1 |
| 37057760 | 10.1021/acs.jmedchem.3c00036 | HeLa | 1 |
| 37057760 | 10.1021/acs.jmedchem.3c00036 | A549 | 1 |
| 37057760 | 10.1021/acs.jmedchem.3c00036 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine