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Compound Detail

CHEMBL1098814

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Cc1ccc(S(=O)(=O)C2=C(Cl)C(=O)c3ncccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098814
Phase Preclinical
Structure Type MOL
InChI Key IZHSNKABBUBNFM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

347.8
MW (Da)
2.69
ALogP
5
HBA
0
HBD
81.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10ClNO4S
MW 347.78
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.45 4.45 35500.0 1
HL-60
CHEMBL383
 IC50 4.42 4.42 38100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 35500.0 nM 4.45 Antiproliferative activity against human T cells after 48 hrs by MTT assay 20363637
HL-60 IC50 = 38100.0 nM 4.42 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 20363637

Literature References

PubMed DOI Target Context # Activities
20363637 10.1016/j.bmc.2010.03.021 HL-60 1
20363637 10.1016/j.bmc.2010.03.021 ADMET 1
20363637 10.1016/j.bmc.2010.03.021 NON-PROTEIN TARGET 1
20363637 10.1016/j.bmc.2010.03.021 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine