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Compound Detail

CHEMBL1389315

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O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1389315
Phase Preclinical
Structure Type MOL
InChI Key LJYSHLYMYQNADO-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

546.7
MW (Da)
5.72
ALogP
7
HBA
1
HBD
111.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N4O4S2
MW 546.67
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.09

Activity Summary

EC50 5 meas. best 5.57
IC50 4 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plectin
CHEMBL1293240
 IC50 5.68 5.68 2094.1 1
Streptokinase A
CHEMBL1293228
 EC50 5.57 5.43 2714.0 2
Unchecked
CHEMBL612545
 IC50 5.3 5.275 5010.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.29 5.29 5177.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 5.28 5.28 5230.0 1
Streptococcus
CHEMBL612313
 EC50 4.92 4.92 12012.0 1
Unchecked
CHEMBL612545
 EC50 4.91 4.91 12350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plectin IC50 = 2094.06 nM 5.68 PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1.... -
Streptokinase A EC50 = 2714.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 5010.0 nM 5.3 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Streptococcus sp. 'group A' EC50 = 5177.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 5178.0 nM 5.29 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
DNA (cytosine-5)-methyltransferase 1 IC50 = 5230.0 nM 5.28 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Unchecked IC50 = 5670.0 nM 5.25 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Streptococcus EC50 = 12012.0 nM 4.92 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 12350.0 nM 4.91 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -

Data from ChEMBL 36 via Core Engine