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Compound Detail

CHEMBL1411912

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O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1411912
Phase Preclinical
Structure Type MOL
InChI Key WGQPJPGVHXXIAT-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
3.52
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O4S
MW 491.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 6.8 6.8 160.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.46 6.46 347.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 6.2 6.2 627.0 1
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 6.11 5.765 773.0 2
Unchecked
CHEMBL612545
 IC50 5.89 5.395 1290.0 2
HEK293
CHEMBL614818
 IC50 5.26 5.26 5460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA damage-inducible transcript 3 protein IC50 = 160.0 nM 6.8 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 347.0 nM 6.46 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Tumor necrosis factor IC50 = 627.0 nM 6.2 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Sphingosine 1-phosphate receptor 2 IC50 = 773.0 nM 6.11 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Unchecked IC50 = 1290.0 nM 5.89 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Sphingosine 1-phosphate receptor 2 IC50 = 3769.0 nM 5.42 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
HEK293 IC50 = 5460.0 nM 5.26 PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... -
Unchecked IC50 = 12700.0 nM 4.9 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine