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Compound Detail

CHEMBL1098813

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CS(=O)(=O)C1=C(N)C(=O)c2cccnc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098813
Phase Preclinical
Structure Type MOL
InChI Key YQLBVITUDDDBFV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
-0.32
ALogP
6
HBA
1
HBD
107.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H8N2O4S
MW 252.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.24

Activity Summary

IC50 2 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.34 5.34 4530.0 1
ADMET
CHEMBL612558
 IC50 4.71 4.71 19300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 4530.0 nM 5.34 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 20363637
ADMET IC50 = 19300.0 nM 4.71 Antiproliferative activity against human T 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