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Compound Detail

CHEMBL1412853

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Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1412853
Phase Preclinical
Structure Type MOL
InChI Key SRFABRWQVPCPRG-UHFFFAOYSA-N
4
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.16
ALogP
5
HBA
1
HBD
78.0
PSA (Ų)
0.78
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 C14H13N3O2S
MW 287.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.42

Activity Summary

IC50 17 meas. best 6.59
EC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.59 6.211 257.0 10
HEK293
CHEMBL614818
 EC50 6.34 6.34 460.0 1
Interleukin-8
CHEMBL2157
 IC50 6.26 6.195 550.7 4
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 4.26 4.26 54900.0 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 = 257.0 nM 6.59 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of... -
HEK293 EC50 = 460.0 nM 6.34 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Interleukin-8 IC50 = 550.7 nM 6.26 PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 560.0 nM 6.25 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 560.0 nM 6.25 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 560.0 nM 6.25 Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k... 24707857
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 560.0 nM 6.25 Inhibition of human NOD1 over-expressed in HEK-Blue cells assessed as inhibition... 27601373
Interleukin-8 IC50 = 596.0 nM 6.22 PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD... -
Interleukin-8 IC50 = 620.0 nM 6.21 PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 706.0 nM 6.15 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 720.0 nM 6.14 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 771.0 nM 6.11 Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reductio... 32014680
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 771.0 nM 6.11 Antagonist activity at human NOD1 expressed in HEK-Blue cells coexpressing NF-ka... 38301029
Interleukin-8 IC50 = 810.0 nM 6.09 PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 972.4 nM 6.01 PUBCHEM_BIOASSAY: SAR analysis of NF-kB dependent luciferase using DAP as an ind... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 54900.0 nM 4.26 Inhibition of human NOD2 over-expressed in HEK-Blue cells assessed as inhibition... 27601373
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 54900.0 nM 4.26 Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reductio... 32014680
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 54900.0 nM 4.26 Antagonist activity at human NOD2 expressed in HEK-Blue cells coexpressing NF-ka... 38301029

Literature References

PubMed DOI Target Context # Activities
22003428 10.1021/ml200158b Plasma 10
38301029 10.1021/acs.jmedchem.3c02094 Nucleotide-binding oligomerization domain-containing protein 1 6
22003428 10.1021/ml200158b ADMET 5
22003428 10.1021/ml200158b Unchecked 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
22003428 10.1021/ml200158b No relevant target 3
22003428 10.1021/ml200158b Nucleotide-binding oligomerization domain-containing protein 1 3
32014680 10.1016/j.ejmech.2020.112089 Nucleotide-binding oligomerization domain-containing protein 1 3
32014680 10.1016/j.ejmech.2020.112089 HEK293 2
27601373 10.1016/j.bmc.2016.08.044 Unchecked 2
27601373 10.1016/j.bmc.2016.08.044 Nucleotide-binding oligomerization domain-containing protein 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
32014680 10.1016/j.ejmech.2020.112089 Unchecked 2
22003428 10.1021/ml200158b Nucleotide-binding oligomerization domain-containing protein 2 2
22003428 10.1021/ml200158b Aurora kinase C 1
22003428 10.1021/ml200158b Aurora kinase B 1
22003428 10.1021/ml200158b 5-hydroxytryptamine receptor 2B 1
22003428 10.1021/ml200158b 5-hydroxytryptamine receptor 6 1
38301029 10.1021/acs.jmedchem.3c02094 Nucleotide-binding oligomerization domain-containing protein 2 1

Data from ChEMBL 36 via Core Engine