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Compound Detail

CHEMBL1528476

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O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C/NNC(=O)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1528476
Phase Preclinical
Structure Type MOL
InChI Key CMOJFCJULDLNOC-JLHYYAGUSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
1.09
ALogP
6
HBA
4
HBD
110.8
PSA (Ų)
0.27
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 C18H20N4O4S
MW 388.45
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.21

Activity Summary

EC50 4 meas. best 6.22
IC50 4 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.22 6.22 601.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.14 6.14 725.0 1
Streptococcus
CHEMBL612313
 EC50 5.66 5.66 2176.0 1
Protein RecA
CHEMBL1741171
 EC50 5.34 5.34 4600.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 4.75 4.75 17700.0 1
Unchecked
CHEMBL612545
 IC50 4.47 4.47 33720.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 4.43 4.43 36700.0 1
Prothrombin
CHEMBL4471
 IC50 4.03 4.03 93600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 601.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 725.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 2176.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Protein RecA EC50 = 4600.0 nM 5.34 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Envelope glycoprotein gp160 IC50 = 17700.0 nM 4.75 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Unchecked IC50 = 33720.0 nM 4.47 PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 36700.0 nM 4.43 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Prothrombin IC50 = 93600.0 nM 4.03 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -

Data from ChEMBL 36 via Core Engine