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Compound Detail

CHEMBL1299637

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CC(C)(C)c1ccc(-c2noc(CCC(=O)NCc3ccco3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1299637
Phase Preclinical
Structure Type MOL
InChI Key KFTDPBMULWTNGW-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.88
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.73
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 C20H23N3O3
MW 353.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.19

Activity Summary

IC50 8 meas. best 6.7
EC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 6.32 200.0 3
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 IC50 5.67 5.67 2160.0 1
HEK293
CHEMBL614818
 IC50 5.62 4.965 2390.0 2
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.43 5.43 3680.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 5.17 5.17 6760.0 1
HEK293
CHEMBL614818
 EC50 5.08 5.08 8420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 200.0 nM 6.7 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Unchecked IC50 = 490.0 nM 6.31 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Unchecked IC50 = 1130.0 nM 5.95 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Nucleotide-binding oligomerization domain-containing protein 2 IC50 = 2160.0 nM 5.67 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... -
HEK293 IC50 = 2390.0 nM 5.62 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell specific a... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 3680.0 nM 5.43 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Tumor necrosis factor IC50 = 6760.0 nM 5.17 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
HEK293 EC50 = 8420.0 nM 5.08 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 49200.0 nM 4.31 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Data from ChEMBL 36 via Core Engine