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Compound Detail

CHEMBL1420800

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COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4cccc5ccccc45)nc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1420800
Phase Preclinical
Structure Type MOL
InChI Key QUWDHYVVJHSYHA-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
5.10
ALogP
5
HBA
2
HBD
93.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N3O4S
MW 459.53
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.56

Activity Summary

IC50 5 meas. best 5.84
EC50 4 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 55
CHEMBL1075322
 IC50 5.84 5.795 1450.0 2
Cannabinoid receptor 1
CHEMBL218
 IC50 5.65 5.65 2240.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.22 5.215 5966.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.2 5.2 6325.0 1
Unchecked
CHEMBL612545
 IC50 5.01 4.605 9844.0 2
Streptococcus
CHEMBL612313
 EC50 4.04 4.04 90953.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 55 IC50 = 1450.0 nM 5.84 PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-... -
G-protein coupled receptor 55 IC50 = 1762.3 nM 5.75 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -
Cannabinoid receptor 1 IC50 = 2240.0 nM 5.65 PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 usin... -
Streptokinase A EC50 = 5966.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 6157.0 nM 5.21 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptococcus sp. 'group A' EC50 = 6325.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 9844.0 nM 5.01 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked IC50 = 63190.0 nM 4.2 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Streptococcus EC50 = 90953.0 nM 4.04 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine