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Compound Detail

CHEMBL3191780

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C/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3191780
Phase Preclinical
Structure Type MOL
InChI Key HXZOSAQONOPWMH-FEQCYUNNSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
1.39
ALogP
7
HBA
3
HBD
90.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13N3O3S
MW 279.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.91

Activity Summary

IC50 7 meas. best 5.57
EC50 1 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.57 5.57 2721.6 1
Unchecked
CHEMBL612545
 IC50 5.41 5.1 3861.0 3
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.4 5.005 3980.0 2
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.36 4.36 44000.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.17 4.17 67067.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2721.56 nM 5.57 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Unchecked IC50 = 3861.0 nM 5.41 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 3980.0 nM 5.4 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 4744.0 nM 5.32 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 24800.0 nM 4.61 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Unchecked IC50 = 26945.0 nM 4.57 PubChem BioAssay. Fluorescence-based biochemical primary high throughput dose re... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 44000.0 nM 4.36 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Zinc finger protein mex-5 EC50 = 67067.0 nM 4.17 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -

Data from ChEMBL 36 via Core Engine