Compound Detail
CHEMBL5422790
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CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)NCCc3nc(-c4nc(C(=O)NCCCNCCCCN)cs4)cs3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5422790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZYDGNJHIKBMTD-HEFFKOSUSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
669.9
MW (Da)
4.72
ALogP
12
HBA
4
HBD
167.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.79
Kd 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| microRNA 21 CHEMBL1615322 | Kd | 7.12 | 7.12 | 76.0 | 1 |
| microRNA 21 CHEMBL1615322 | IC50 | 5.79 | 5.475 | 1620.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.66 | 4.545 | 22000.0 | 2 |
| U-87 MG CHEMBL614247 | IC50 | 4.34 | 4.34 | 45300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| microRNA 21 | Kd | = | 76.0 | nM | 7.12 | Binding affinity to 5'-fluorescein labeled pre-miR-21 (unknown origin) by fluore... | 37449818 |
| microRNA 21 | IC50 | = | 1620.0 | nM | 5.79 | Inhibition of pre-miR-21 (unknown origin) dicer cleavage activity preincubated f... | 37449818 |
| microRNA 21 | IC50 | = | 6930.0 | nM | 5.16 | Inhibition of pre-miR-21 (unknown origin) dicer cleavage activity preincubated f... | 37449818 |
| Unchecked | IC50 | = | 22000.0 | nM | 4.66 | Antiproliferative activity against human N13-1300 cells incubated for 72 hrs by ... | 37449818 |
| Unchecked | IC50 | = | 37100.0 | nM | 4.43 | Antiproliferative activity against human N15-0385 cells incubated for 72 hrs by ... | 37449818 |
| U-87 MG | IC50 | = | 45300.0 | nM | 4.34 | Antiproliferative activity against human U87 cells incubated for 72 hrs by WST-1... | 37449818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37449818 | 10.1021/acs.jmedchem.3c00797 | microRNA 21 | 3 |
| 37449818 | 10.1021/acs.jmedchem.3c00797 | Unchecked | 3 |
| 37449818 | 10.1021/acs.jmedchem.3c00797 | U-87 MG | 1 |
| 37449818 | 10.1021/acs.jmedchem.3c00797 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine