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Compound Detail

CHEMBL1608077

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Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1608077
Phase Preclinical
Structure Type MOL
InChI Key YGQUBOCWYGOXIE-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.14
ALogP
5
HBA
0
HBD
70.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O4S
MW 452.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.73

Activity Summary

EC50 7 meas. best 5.31
IC50 4 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.4 5.26 3947.0 3
Unchecked
CHEMBL612545
 EC50 5.31 5.31 4946.0 1
BJ
CHEMBL614358
 EC50 5.31 5.09 4915.0 3
HEK293
CHEMBL614818
 EC50 5.28 5.28 5292.0 1
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 4.97 4.97 10800.0 1
Unchecked
CHEMBL612545
 IC50 4.93 4.93 11660.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 4.54 4.54 28498.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 3947.0 nM 5.4 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 3958.0 nM 5.4 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
BJ EC50 = 4915.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 4946.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
HEK293 EC50 = 5292.0 nM 5.28 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
BJ EC50 = 10049.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
HEK293 IC50 = 10522.77 nM 4.98 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
BJ EC50 = 11074.0 nM 4.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 11660.0 nM 4.93 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r... -
Luciferin 4-monooxygenase EC50 = 28498.0 nM 4.54 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -

Data from ChEMBL 36 via Core Engine