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Compound Detail

CHEMBL1478587

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CSc1nc(SCC(=O)O)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1478587
Phase Preclinical
Structure Type MOL
InChI Key RYIBMIRKLHXWMK-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.29
ALogP
7
HBA
1
HBD
76.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O2S3
MW 439.59
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.55

Activity Summary

IC50 5 meas. best 5.43
EC50 4 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.94 5.535 1138.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.85 5.85 1414.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.43 5.365 3720.0 2
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 5.43 5.43 3744.5 1
Streptococcus
CHEMBL612313
 EC50 5.18 5.18 6537.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 4.79 4.79 16200.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.01 4.01 96500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 1138.0 nM 5.94 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 1414.0 nM 5.85 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Calpain-2 catalytic subunit IC50 = 3744.53 nM 5.43 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -
Dual specificity protein phosphatase 3 IC50 = 3720.0 nM 5.43 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Dual specificity protein phosphatase 3 IC50 = 5060.0 nM 5.3 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Streptococcus EC50 = 6537.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptokinase A EC50 = 7328.0 nM 5.13 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Envelope glycoprotein gp160 IC50 = 16200.0 nM 4.79 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Dual specificity protein phosphatase 6 IC50 = 96500.0 nM 4.01 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -

Data from ChEMBL 36 via Core Engine