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Compound Detail

CHEMBL1315784

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O=S(=O)(c1cc(O)ccc1O)c1cccc2c(S(=O)(=O)c3cc(O)ccc3O)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1315784
Phase Preclinical
Structure Type MOL
InChI Key QQILNJKVNOAUNH-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
3.33
ALogP
8
HBA
4
HBD
149.2
PSA (Ų)
0.33
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 C22H16O8S2
MW 472.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.12

Activity Summary

IC50 6 meas. best 5.42
EC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 5.42 5.42 3810.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.08 5.08 8305.0 1
Unchecked
CHEMBL612545
 IC50 4.97 4.92 10639.0 2
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.89 4.89 12800.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.82 4.82 15000.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.61 4.61 24300.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.41 4.41 38900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA (cytosine-5)-methyltransferase 1 IC50 = 3810.0 nM 5.42 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 8305.0 nM 5.08 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Unchecked IC50 = 10639.0 nM 4.97 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Intestinal-type alkaline phosphatase IC50 = 12800.0 nM 4.89 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Unchecked IC50 = 13369.0 nM 4.87 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Intestinal-type alkaline phosphatase EC50 = 15000.0 nM 4.82 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, germ cell type EC50 = 24300.0 nM 4.61 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 38900.0 nM 4.41 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti... -

Data from ChEMBL 36 via Core Engine