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Compound Detail

CHEMBL1373132

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O=C(O)CCN1C(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1373132
Phase Preclinical
Structure Type MOL
InChI Key CYMLFEGTSNSAJQ-ISLYRVAYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
3.93
ALogP
5
HBA
1
HBD
77.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15ClN2O4S2
MW 458.95
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.56

Activity Summary

IC50 8 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.26 6.26 549.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.72 5.63 1910.0 2
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.69 5.69 2030.0 1
NS3
CHEMBL1293269
 IC50 5.51 5.51 3065.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.5 5.5 3200.0 1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.01 5.01 9810.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.51 4.51 30900.0 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 = 549.0 nM 6.26 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 1910.0 nM 5.72 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 2030.0 nM 5.69 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 2880.0 nM 5.54 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
NS3 IC50 = 3065.0 nM 5.51 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Dual specificity protein phosphatase 3 IC50 = 3200.0 nM 5.5 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 9810.0 nM 5.01 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Dual specificity protein phosphatase 6 IC50 = 30900.0 nM 4.51 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -

Data from ChEMBL 36 via Core Engine