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Compound Detail

CHEMBL1304974

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O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1304974
Phase Preclinical
Structure Type MOL
InChI Key DBGGLZDZRKKRJE-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
4.69
ALogP
8
HBA
2
HBD
109.0
PSA (Ų)
0.26
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 C25H16N2O5S2
MW 488.55
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.10

Activity Summary

IC50 7 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.76 5.76 1750.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.71 5.1533 1930.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.25 5.25 5673.1 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.88 4.88 13200.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14110.0 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 = 1750.0 nM 5.76 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 1930.0 nM 5.71 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 5673.13 nM 5.25 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Dual specificity protein phosphatase 3 IC50 = 12300.0 nM 4.91 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Dual specificity protein phosphatase 6 IC50 = 13200.0 nM 4.88 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Unchecked IC50 = 14110.0 nM 4.85 PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ... -
Dual specificity protein phosphatase 3 IC50 = 14600.0 nM 4.84 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -

Data from ChEMBL 36 via Core Engine