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Compound Detail

CHEMBL1502127

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Cc1ccccc1/C=C1\Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1502127
Phase Preclinical
Structure Type MOL
InChI Key CEKKTPSGEJKGNH-MOHJPFBDSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.46
ALogP
5
HBA
0
HBD
56.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O2S
MW 470.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -2.02

Activity Summary

IC50 6 meas. best 5.37
EC50 4 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.37 5.37 4280.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.35 5.35 4490.0 1
HEK293
CHEMBL614818
 IC50 5.22 5.125 5970.0 4
Tumor necrosis factor
CHEMBL1825
 IC50 5.21 5.21 6220.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.19 5.19 6474.0 1
HEK293
CHEMBL614818
 EC50 5.09 5.09 8180.0 1
Streptococcus
CHEMBL612313
 EC50 4.78 4.78 16619.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 4280.0 nM 5.37 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Streptococcus sp. 'group A' EC50 = 4490.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 5970.0 nM 5.22 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Tumor necrosis factor IC50 = 6220.0 nM 5.21 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Streptokinase A EC50 = 6474.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 6776.0 nM 5.17 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 7209.93 nM 5.14 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
HEK293 EC50 = 8180.0 nM 5.09 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... -
Streptococcus EC50 = 16619.0 nM 4.78 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine