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Compound Detail

CHEMBL1521474

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Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1521474
Phase Preclinical
Structure Type MOL
InChI Key WICYGIZRSNWVJD-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

307.8
MW (Da)
2.51
ALogP
5
HBA
1
HBD
78.0
PSA (Ų)
0.79
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 C13H10ClN3O2S
MW 307.76
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.56

Activity Summary

IC50 11 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 7.05 6.682 90.0 5
Aldehyde dehydrogenase, dimeric NADP-preferring
CHEMBL3578
 IC50 5.92 5.92 1200.0 2
Interleukin-8
CHEMBL2157
 IC50 5.84 5.84 1460.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 4.71 4.7033 19700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 90.0 nM 7.05 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 90.0 nM 7.05 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 94.0 nM 7.03 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 485.0 nM 6.31 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1077.0 nM 5.97 PUBCHEM_BIOASSAY: SAR analysis of NF-kB dependent luciferase using DAP as an ind... -
Aldehyde dehydrogenase, dimeric NADP-preferring IC50 = 1200.0 nM 5.92 Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 m... 24387105
Aldehyde dehydrogenase, dimeric NADP-preferring IC50 = 1200.0 nM 5.92 Inhibiton Assay: IC50 values were determined for CB29 and its analogs using prop... -
Interleukin-8 IC50 = 1460.0 nM 5.84 PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 19700.0 nM 4.71 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 19900.0 nM 4.7 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 19900.0 nM 4.7 Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857

Literature References

PubMed DOI Target Context # Activities
28541685 10.1021/acs.jmedchem.7b00608 Nucleotide-binding oligomerization domain-containing protein 1 2
22003428 10.1021/ml200158b Nucleotide-binding oligomerization domain-containing protein 1 1
22003428 10.1021/ml200158b Nucleotide-binding oligomerization domain-containing protein 2 1
22003428 10.1021/ml200158b Unchecked 1
22003428 10.1021/ml200158b HEK-293T 1
24387105 10.1021/jm401508p Aldehyde dehydrogenase X, mitochondrial 1
24387105 10.1021/jm401508p Retinaldehyde dehydrogenase 3 1
24387105 10.1021/jm401508p Retinal dehydrogenase 2 1
24387105 10.1021/jm401508p Aldehyde dehydrogenase 1A1 1
24387105 10.1021/jm401508p Aldehyde dehydrogenase, mitochondrial 1
24387105 10.1021/jm401508p Aldehyde dehydrogenase, dimeric NADP-preferring 1
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 1 1
24707857 10.1021/jm401841p Nucleotide-binding oligomerization domain-containing protein 2 1
24707857 10.1021/jm401841p Unchecked 1

Data from ChEMBL 36 via Core Engine