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Compound Detail

CHEMBL1492305

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O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S

Basic Information

ChEMBL ID CHEMBL1492305
Phase Preclinical
Structure Type MOL
InChI Key WVXZZGALNSGPLY-GDNBJRDFSA-N
9
Targets
20
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.62
ALogP
7
HBA
1
HBD
83.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O4S3
MW 430.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.08

Activity Summary

IC50 18 meas. best 6.22
EC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
IC50 6.22 5.2567 608.0 3
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
IC50 5.79 5.79 1630.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
IC50 5.51 5.245 3100.0 10
RNA-binding protein pos-1
CHEMBL1293304
EC50 5.47 5.47 3393.0 1
Unchecked
CHEMBL612545
IC50 5.35 5.35 4430.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
IC50 5.28 5.28 5260.0 1
Envelope glycoprotein gp160
CHEMBL1293311
IC50 4.93 4.93 11700.0 1
Zinc finger protein mex-5
CHEMBL1293319
EC50 4.69 4.69 20376.0 1
Prothrombin
CHEMBL4471
IC50 4.46 4.46 34500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 608.0 nM 6.22 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 1630.0 nM 5.79 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3100.0 nM 5.51 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
RNA-binding protein pos-1 EC50 = 3393.0 nM 5.47 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3690.0 nM 5.43 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3920.0 nM 5.41 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3960.0 nM 5.4 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Unchecked IC50 = 4430.0 nM 5.35 PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4759.0 nM 5.32 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4773.0 nM 5.32 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 5260.0 nM 5.28 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 6142.23 nM 5.21 PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 7707.63 nM 5.11 PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 11200.0 nM 4.95 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 11523.0 nM 4.94 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
Envelope glycoprotein gp160 IC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 16047.0 nM 4.79 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Zinc finger protein mex-5 EC50 = 20376.0 nM 4.69 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 24557.0 nM 4.61 PUBCHEM_BIOASSAY: HTS HePTP Fluorescent Assay using OMFP substrate for In Vitro ... -
Prothrombin IC50 = 34500.0 nM 4.46 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -

Data from ChEMBL 36 via Core Engine