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Compound Detail

CHEMBL1372387

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O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1372387
Phase Preclinical
Structure Type MOL
InChI Key NVBGEYPWPGKWNJ-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
3.90
ALogP
8
HBA
2
HBD
109.0
PSA (Ų)
0.34
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 C23H18N2O5S2
MW 466.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

IC50 9 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.24 6.24 576.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.58 5.075 2620.0 4
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.48 5.48 3304.1 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 4.85 4.85 14100.0 1
Aminopeptidase N
CHEMBL4117
 IC50 4.71 4.71 19450.0 1
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 4.68 4.68 20700.0 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 = 576.0 nM 6.24 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 2620.0 nM 5.58 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 3304.1 nM 5.48 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Dual specificity protein phosphatase 3 IC50 = 7420.0 nM 5.13 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Dual specificity protein phosphatase 3 IC50 = 13500.0 nM 4.87 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -
DNA (cytosine-5)-methyltransferase 1 IC50 = 14100.0 nM 4.85 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Dual specificity protein phosphatase 3 IC50 = 19000.0 nM 4.72 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Aminopeptidase N IC50 = 19450.0 nM 4.71 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... -
Envelope glycoprotein gp160 IC50 = 20700.0 nM 4.68 PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... -

Data from ChEMBL 36 via Core Engine