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Compound Detail

CHEMBL1596066

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O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1596066
Phase Preclinical
Structure Type MOL
InChI Key HOSXTTDNAFCQFA-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
1.95
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.59
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 C17H17N3O2S
MW 327.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.61

Activity Summary

EC50 8 meas. best 6.0
IC50 4 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.0 5.48 1011.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.9 5.9 1270.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.74 5.74 1813.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.5 5.14 3132.0 2
Streptococcus
CHEMBL612313
 EC50 5.29 5.29 5070.0 1
Serine/threonine-protein phosphatase
CHEMBL1293271
 EC50 4.72 4.72 19245.0 1
Leucine aminopeptidase
CHEMBL1293313
 IC50 4.38 4.38 41310.0 1
Unchecked
CHEMBL612545
 IC50 4.2 4.2 62960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1011.0 nM 6.0 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Streptococcus sp. 'group A' EC50 = 1270.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1813.0 nM 5.74 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ATP-dependent molecular chaperone HSP82 EC50 = 3132.0 nM 5.5 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Streptococcus EC50 = 5070.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 10920.0 nM 4.96 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
ATP-dependent molecular chaperone HSP82 EC50 = 16430.0 nM 4.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Serine/threonine-protein phosphatase EC50 = 19245.0 nM 4.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Leucine aminopeptidase IC50 = 41310.0 nM 4.38 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminop... -
Unchecked IC50 = 62960.0 nM 4.2 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine