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Compound Detail

CHEMBL3192179

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O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C/c1ccc(O)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3192179
Phase Preclinical
Structure Type MOL
InChI Key NMXNPWKITYWSKN-FYJGNVAPSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
0.91
ALogP
8
HBA
4
HBD
148.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O7S
MW 449.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

IC50 7 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.63 5.63 2333.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.24 4.84 5820.0 2
Unchecked
CHEMBL612545
 IC50 4.82 4.72 15058.0 2
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 4.79 4.79 16392.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.31 4.31 48700.0 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 = 2333.0 nM 5.63 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 5820.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked IC50 = 15058.0 nM 4.82 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Mannose-6-phosphate isomerase IC50 = 16392.0 nM 4.79 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Unchecked IC50 = 24069.0 nM 4.62 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 36500.0 nM 4.44 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 48700.0 nM 4.31 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -

Data from ChEMBL 36 via Core Engine