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Compound Detail

CHEMBL1546607

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Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1546607
Phase Preclinical
Structure Type MOL
InChI Key SJKHUHJFGMZWKX-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.9
MW (Da)
4.27
ALogP
6
HBA
1
HBD
98.2
PSA (Ų)
0.52
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 C20H16ClF2N3O4S
MW 467.88
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.17

Activity Summary

EC50 5 meas. best 5.68
IC50 3 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.73 5.73 1860.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.68 5.68 2074.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.23 5.23 5880.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.08 5.08 8233.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 4.95 4.95 11276.0 1
Unchecked
CHEMBL612545
 EC50 4.9 4.82 12686.0 2
Streptococcus
CHEMBL612313
 EC50 4.66 4.66 22136.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 1860.0 nM 5.73 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Streptokinase A EC50 = 2074.0 nM 5.68 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 5880.0 nM 5.23 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Streptococcus sp. 'group A' EC50 = 8233.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Type-1 angiotensin II receptor IC50 = 11276.0 nM 4.95 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Unchecked EC50 = 12686.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 18082.0 nM 4.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Streptococcus EC50 = 22136.0 nM 4.66 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine