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Compound Detail

CHEMBL1321754

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Cc1ccc2cccc(NS(=O)(=O)c3ccccc3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1321754
Phase Preclinical
Structure Type MOL
InChI Key IXWWCFNPCYOVOT-UHFFFAOYSA-N
9
Targets
15
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.34
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.81
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 C16H14N2O2S
MW 298.37
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.77

Activity Summary

IC50 8 meas. best 6.23
EC50 7 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.23 6.09 589.2 3
Jurkat
CHEMBL397
 IC50 5.92 5.92 1210.0 1
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 5.8 5.8 1600.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.63 5.63 2346.0 1
Unchecked
CHEMBL612545
 EC50 5.45 5.06 3530.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.29 5.29 5101.0 1
BJ
CHEMBL614358
 EC50 5.24 4.8033 5740.0 3
Lactoylglutathione lyase
CHEMBL2424
 IC50 4.84 4.84 14500.0 1
Streptokinase A
CHEMBL1293228
 EC50 4.59 4.59 25587.0 1
Ferroportin
CHEMBL3392948
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 589.18 nM 6.23 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked IC50 = 940.0 nM 6.03 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 980.0 nM 6.01 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Jurkat IC50 = 1210.0 nM 5.92 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of both B-cell and T... -
Metallo-beta-lactamase type 2 IC50 = 1600.0 nM 5.8 Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expresse... 37585683
Type-1 angiotensin II receptor IC50 = 2346.0 nM 5.63 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Unchecked EC50 = 3530.0 nM 5.45 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Streptococcus sp. 'group A' EC50 = 5101.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 5740.0 nM 5.24 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Lactoylglutathione lyase IC50 = 14500.0 nM 4.84 Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) exp... 30628789
BJ EC50 = 17807.0 nM 4.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 21577.0 nM 4.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptokinase A EC50 = 25587.0 nM 4.59 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 37906.0 nM 4.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Ferroportin IC50 = 100000.0 nM 4.0 Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in ... -

Literature References

PubMed DOI Target Context # Activities
30628789 10.1021/acs.jmedchem.8b01868 Lactoylglutathione lyase 1
37585683 10.1021/acs.jmedchem.3c00171 Metallo-beta-lactamase type 2 1

Data from ChEMBL 36 via Core Engine