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Compound Detail

CHEMBL1612423

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O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1612423
Phase Preclinical
Structure Type MOL
InChI Key MRLAGAZWHNUUGA-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

376.9
MW (Da)
5.15
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClN2O
MW 376.89
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.56

Activity Summary

IC50 9 meas. best 6.31
EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor
CHEMBL1825
 IC50 6.31 5.82 491.0 2
Unchecked
CHEMBL612545
 IC50 6.31 6.31 490.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.08 6.0267 830.0 3
HEK293
CHEMBL614818
 IC50 5.68 5.47 2111.0 2
HEK293
CHEMBL614818
 EC50 5.64 5.64 2290.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.45 5.45 3540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor IC50 = 491.0 nM 6.31 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Unchecked IC50 = 490.0 nM 6.31 Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 833.0 nM 6.08 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 830.0 nM 6.08 Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 1190.0 nM 5.92 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
HEK293 IC50 = 2111.0 nM 5.68 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 EC50 = 2290.0 nM 5.64 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 3540.0 nM 5.45 Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... 22003428
Tumor necrosis factor IC50 = 4655.0 nM 5.33 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
HEK293 IC50 = 5446.0 nM 5.26 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 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
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine