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Compound Detail

CHEMBL5403733

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Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3ncn4C3CCCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403733
Phase Preclinical
Structure Type MOL
InChI Key QPQNMKMLDRKSAL-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
2.76
ALogP
7
HBA
0
HBD
84.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O2S
MW 426.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.52

Activity Summary

IC50 3 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 49000.0 nM 4.31 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180

Literature References

PubMed DOI Target Context # Activities
38107180 10.1039/d3md00440f Huh-7 1
38107180 10.1039/d3md00440f HCT-116 1
38107180 10.1039/d3md00440f MCF7 1

Data from ChEMBL 36 via Core Engine