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Compound Detail

CHEMBL448861

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O=Cc1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448861
Phase Preclinical
Structure Type MOL
InChI Key JJDRHEQXGDSSDV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
-0.50
ALogP
7
HBA
1
HBD
110.3
PSA (Ų)
0.69
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 C12H8N2O5S
MW 292.27
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.71

Activity Summary

IC50 2 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.45 5.45 3520.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.27 5.27 5340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3520.0 nM 5.45 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 18835721
NON-PROTEIN TARGET IC50 = 5340.0 nM 5.27 Antiinflammatory activity against human neutrophils assessed as inhibition of PM... 18835721

Literature References

PubMed DOI Target Context # Activities
18835721 10.1016/j.bmc.2008.09.052 Mus musculus 5
18835721 10.1016/j.bmc.2008.09.052 NON-PROTEIN TARGET 1
18835721 10.1016/j.bmc.2008.09.052 HL-60 1

Data from ChEMBL 36 via Core Engine