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Compound Detail

CHEMBL3355819

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Cc1ccc(S(=O)(=O)n2cnc3c(NCCC4C=CCCC4)ncnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3355819
Phase Preclinical
Structure Type MOL
InChI Key UXOHWJPNHUNFQN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.53
ALogP
7
HBA
1
HBD
89.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O2S
MW 397.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.56

Activity Summary

IC50 3 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.06 5.045 8700.0 2
T47D
CHEMBL614361
 IC50 4.46 4.46 34500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 8700.0 nM 5.06 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 25462277
NON-PROTEIN TARGET IC50 = 9400.0 nM 5.03 Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay 25462277
T47D IC50 = 34500.0 nM 4.46 Cytotoxicity against human T47D cells after 72 hrs by SRB assay 25462277

Literature References

PubMed DOI Target Context # Activities
25462277 10.1016/j.ejmech.2014.10.080 NON-PROTEIN TARGET 2
25462277 10.1016/j.ejmech.2014.10.080 T47D 1

Data from ChEMBL 36 via Core Engine