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Compound Detail

CHEMBL1502020

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Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3ccc(O)c4ncccc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1502020
Phase Preclinical
Structure Type MOL
InChI Key OKYRYCAREFYSDD-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.06
ALogP
5
HBA
1
HBD
73.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O3S
MW 411.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.62

Activity Summary

EC50 8 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.94 5.05 1139.0 3
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.67 5.67 2124.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.55 5.55 2803.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.16 5.16 6866.0 1
Streptococcus
CHEMBL612313
 EC50 4.82 4.82 14994.0 1
Serine/threonine-protein phosphatase
CHEMBL1293271
 EC50 4.44 4.44 36022.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1139.0 nM 5.94 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 2124.0 nM 5.67 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Streptokinase A EC50 = 2803.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 6866.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 7584.0 nM 5.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Streptococcus EC50 = 14994.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Serine/threonine-protein phosphatase EC50 = 36022.0 nM 4.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 81453.0 nM 4.09 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Data from ChEMBL 36 via Core Engine