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Compound Detail

CHEMBL1392911

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COc1ccc(NC(S)=Nc2ccc3nsnc3c2)cc1

Basic Information

ChEMBL ID CHEMBL1392911
Phase Preclinical
Structure Type MOL
InChI Key FXZNHTKAOTUVHO-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.73
ALogP
5
HBA
2
HBD
59.4
PSA (Ų)
0.44
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 C14H12N4OS2
MW 316.41
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.82

Activity Summary

IC50 11 meas. best 5.64
EC50 1 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 6
CHEMBL1741215
IC50 5.64 5.64 2300.0 1
Sentrin-specific protease 8
CHEMBL1741207
IC50 5.56 5.56 2740.0 1
Sentrin-specific protease 7
CHEMBL1741213
IC50 5.39 5.39 4080.0 1
Unchecked
CHEMBL612545
IC50 5.18 4.966 6620.0 5
Caspase-3
CHEMBL2334
IC50 5.12 5.12 7540.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
IC50 5.0 5.0 9935.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 4.97 4.97 10800.0 1
Protein RecA
CHEMBL1741171
EC50 4.76 4.76 17500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 6 IC50 = 2300.0 nM 5.64 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 2740.0 nM 5.56 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 4080.0 nM 5.39 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 6620.0 nM 5.18 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 6786.0 nM 5.17 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Unchecked IC50 = 6900.0 nM 5.16 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Caspase-3 IC50 = 7540.0 nM 5.12 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 9935.0 nM 5.0 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Apoptotic protease-activating factor 1 IC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 16469.0 nM 4.78 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Protein RecA EC50 = 17500.0 nM 4.76 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 29192.0 nM 4.54 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -

Data from ChEMBL 36 via Core Engine