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Compound Detail

CHEMBL1526088

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CCc1ccc(NC2=NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1

Basic Information

ChEMBL ID CHEMBL1526088
Phase Preclinical
Structure Type MOL
InChI Key ILBKHLJIVOZMET-YVLHZVERSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

491.4
MW (Da)
4.57
ALogP
6
HBA
2
HBD
97.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19BrN2O5S
MW 491.36
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

IC50 11 meas. best 6.55
EC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
IC50 6.55 6.55 280.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
IC50 6.06 5.4725 878.0 4
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
IC50 5.56 5.56 2780.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
IC50 5.17 5.08 6740.0 2
Envelope glycoprotein gp160
CHEMBL1293311
IC50 4.84 4.84 14600.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
EC50 4.8 4.8 15800.0 1
Unchecked
CHEMBL612545
EC50 4.63 4.63 23600.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
IC50 4.35 4.21 44950.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 280.0 nM 6.55 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 878.0 nM 6.06 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 2780.0 nM 5.56 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Dual specificity protein phosphatase 3 IC50 = 3620.0 nM 5.44 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
Dual specificity protein phosphatase 3 IC50 = 3930.0 nM 5.41 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 6740.0 nM 5.17 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 10300.0 nM 4.99 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Dual specificity protein phosphatase 3 IC50 = 10500.0 nM 4.98 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Envelope glycoprotein gp160 IC50 = 14600.0 nM 4.84 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -
Apoptotic protease-activating factor 1 EC50 = 15800.0 nM 4.8 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pa... -
Unchecked EC50 = 23600.0 nM 4.63 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 activators ... -
Dual specificity protein phosphatase 6 IC50 = 44950.0 nM 4.35 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Dual specificity protein phosphatase 6 IC50 = 84500.0 nM 4.07 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -

Data from ChEMBL 36 via Core Engine