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Compound Detail

CHEMBL1416089

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CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1416089
Phase Preclinical
Structure Type MOL
InChI Key BQRKTURWLVUUPM-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

495.0
MW (Da)
3.00
ALogP
7
HBA
1
HBD
126.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN4O5S2
MW 494.98
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.21

Activity Summary

IC50 8 meas. best 6.1
EC50 7 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.11 5.52 784.0 3
Unchecked
CHEMBL612545
 IC50 6.1 5.2175 800.0 4
Protein RecA
CHEMBL1741171
 EC50 6.0 6.0 1000.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.45 5.45 3564.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.38 5.28 4200.0 2
Unchecked
CHEMBL612545
 EC50 5.38 5.23 4158.0 3
Delta-type opioid receptor
CHEMBL236
 IC50 5.03 5.03 9438.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 784.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 800.0 nM 6.1 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Protein RecA EC50 = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 1420.0 nM 5.85 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Type-1 angiotensin II receptor IC50 = 3564.0 nM 5.45 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Unchecked EC50 = 4158.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Kappa-type opioid receptor IC50 = 4200.0 nM 5.38 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
BJ EC50 = 5615.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5715.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
BJ EC50 = 6378.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Kappa-type opioid receptor IC50 = 6560.0 nM 5.18 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 8510.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Delta-type opioid receptor IC50 = 9438.0 nM 5.03 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (C... -
Unchecked IC50 = 20200.0 nM 4.7 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 59500.0 nM 4.22 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine