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Compound Detail

CHEMBL3780707

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CC1=NN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C(c2cc(Br)ccc2O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780707
Phase Preclinical
Structure Type MOL
InChI Key NCLLULMXYMMBRN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.3
MW (Da)
4.69
ALogP
4
HBA
1
HBD
70.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14BrF3N2O3S
MW 463.28
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

EC50 3 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.79 4.655 16320.0 2
HepG2
CHEMBL395
 EC50 4.66 4.66 22090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 16320.0 nM 4.79 Antiproliferative activity against human SGC7901 cells after 48 hrs by MTT assay 26883149
HepG2 EC50 = 22090.0 nM 4.66 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 26883149
NON-PROTEIN TARGET EC50 = 30000.0 nM 4.52 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 26883149

Literature References

PubMed DOI Target Context # Activities
26883149 10.1016/j.bmcl.2016.02.025 NON-PROTEIN TARGET 2
26883149 10.1016/j.bmcl.2016.02.025 HepG2 1
26883149 10.1016/j.bmcl.2016.02.025 Telomerase reverse transcriptase 1

Data from ChEMBL 36 via Core Engine