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Compound Detail

CHEMBL5428791

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NCCCCNCCCNC(=O)c1csc(-c2csc(CCNS(=O)(=O)c3ccc4ccccc4c3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428791
Phase Preclinical
Structure Type MOL
InChI Key FEWPZUHFPSQMNR-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

572.8
MW (Da)
3.39
ALogP
9
HBA
4
HBD
139.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N6O3S3
MW 572.78
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.48

Activity Summary

IC50 2 meas.
Kd 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
microRNA 21
CHEMBL1615322
 Kd 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
microRNA 21 Kd = 330.0 nM 6.48 Binding affinity to 5'-fluorescein labeled pre-miR-21 (unknown origin) by fluore... 37449818

Literature References

PubMed DOI Target Context # Activities
37449818 10.1021/acs.jmedchem.3c00797 microRNA 21 3
37449818 10.1021/acs.jmedchem.3c00797 Unchecked 1

Data from ChEMBL 36 via Core Engine