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Compound Detail

CHEMBL5396771

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CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4c3ncn4C3CCCC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396771
Phase Preclinical
Structure Type MOL
InChI Key PLQWDQVOYDZPLC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
3.58
ALogP
7
HBA
0
HBD
84.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N6O2S
MW 454.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.39

Activity Summary

IC50 3 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.94 4.94 11500.0 1
Huh-7
CHEMBL614039
 IC50 4.83 4.83 14700.0 1
MCF7
CHEMBL387
 IC50 4.76 4.76 17200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 11500.0 nM 4.94 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 38107180
Huh-7 IC50 = 14700.0 nM 4.83 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180
MCF7 IC50 = 17200.0 nM 4.76 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 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