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Compound Detail

CHEMBL1510339

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COC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1510339
Phase Preclinical
Structure Type MOL
InChI Key ARWIDGMDPXFYEV-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.9
MW (Da)
3.45
ALogP
7
HBA
1
HBD
115.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN3O5S
MW 459.91
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.83

Activity Summary

IC50 5 meas. best 5.96
EC50 4 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.64 6.64 228.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.03 6.03 941.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.98 5.98 1037.0 1
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.96 5.96 1090.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.7 5.7 2010.0 1
CHO
CHEMBL613853
 IC50 5.6 5.6 2533.0 1
Streptococcus
CHEMBL612313
 EC50 5.51 5.51 3069.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.97 4.97 10667.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 4.91 4.91 12399.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 228.0 nM 6.64 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Streptococcus sp. 'group A' EC50 = 941.0 nM 6.03 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1037.0 nM 5.98 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 1090.0 nM 5.96 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 2010.0 nM 5.7 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
CHO IC50 = 2533.0 nM 5.6 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Streptococcus EC50 = 3069.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Beta Lactamase IC50 = 10667.0 nM 4.97 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Toll-like receptor 9 IC50 = 12399.0 nM 4.91 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -

Data from ChEMBL 36 via Core Engine