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Compound Detail

CHEMBL5412035

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O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2ncn3C2CCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412035
Phase Preclinical
Structure Type MOL
InChI Key LQWQGYLAKHJKID-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.0
MW (Da)
3.11
ALogP
7
HBA
0
HBD
84.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClN6O2S
MW 446.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.62

Activity Summary

IC50 3 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.98 4.98 10500.0 1
Huh-7
CHEMBL614039
 IC50 4.46 4.46 34400.0 1
HCT-116
CHEMBL394
 IC50 4.35 4.35 44800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 10500.0 nM 4.98 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 38107180
Huh-7 IC50 = 34400.0 nM 4.46 Cytotoxicity against human Huh-7 cells assessed as cell growth inhibition incuba... 38107180
HCT-116 IC50 = 44800.0 nM 4.35 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 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