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Compound Detail

CHEMBL523844

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Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523844
Phase Preclinical
Structure Type MOL
InChI Key WUUYGYKWRVUCMO-JLJGJNDSSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.54
ALogP
4
HBA
1
HBD
54.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O2S
MW 324.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.68

Activity Summary

IC50 8 meas. best 5.75
Ki 1 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 5.75 5.505 1800.0 2
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.37 5.26 4270.0 2
Phospholipase A2
CHEMBL4426
 IC50 5.23 5.23 5940.0 1
Cysteine protease ATG4B
CHEMBL1741221
 IC50 5.18 5.18 6650.0 1
Unchecked
CHEMBL612545
 IC50 5.13 5.13 7352.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 4.87 4.87 13410.8 1
M-phase inducer phosphatase 1
CHEMBL3775
 Ki 4.67 4.67 21370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 2 IC50 = 1800.0 nM 5.75 Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expre... 19497739
M-phase inducer phosphatase 1 IC50 = 4270.0 nM 5.37 Inhibition of Cdc25A (336-523) expressed in Escherichia coli 18714978
M-phase inducer phosphatase 2 IC50 = 5440.0 nM 5.26 Inhibition of Cdc25B (378-566) expressed in Escherichia coli 18714978
Phospholipase A2 IC50 = 5940.0 nM 5.23 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -
Cysteine protease ATG4B IC50 = 6650.0 nM 5.18 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -
M-phase inducer phosphatase 1 IC50 = 7100.0 nM 5.15 Inhibition of N-terminal 6xHis-tagged human Cdc25A (336-523) catalytic domain ex... 19497739
Unchecked IC50 = 7352.0 nM 5.13 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 13410.81 nM 4.87 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
M-phase inducer phosphatase 1 Ki = 21370.0 nM 4.67 Binding affinity to Cdc25A (336-523) expressed in Escherichia coli by steady-sta... 18714978

Literature References

PubMed DOI Target Context # Activities
18714978 10.1021/jm701157g M-phase inducer phosphatase 1 3
18714978 10.1021/jm701157g M-phase inducer phosphatase 2 2
19497739 10.1016/j.bmcl.2009.05.084 M-phase inducer phosphatase 1 1
19497739 10.1016/j.bmcl.2009.05.084 M-phase inducer phosphatase 2 1

Data from ChEMBL 36 via Core Engine