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Compound Detail

CHEMBL1438722

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COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1438722
Phase Preclinical
Structure Type MOL
InChI Key QVNUNVKGXKPTJR-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.98
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O3S
MW 352.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.41

Activity Summary

IC50 7 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.78 5.78 1650.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.64 5.64 2290.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.63 5.63 2360.0 1
Caspase-3
CHEMBL2334
 IC50 5.46 5.46 3450.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.43 5.43 3751.8 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 4.95 4.95 11227.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.29 4.29 51100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 6 IC50 = 1650.0 nM 5.78 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 2290.0 nM 5.64 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 2360.0 nM 5.63 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 3450.0 nM 5.46 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 3751.82 nM 5.43 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 11227.0 nM 4.95 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Apoptotic protease-activating factor 1 IC50 = 51100.0 nM 4.29 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -

Data from ChEMBL 36 via Core Engine