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Compound Detail

CHEMBL1559564

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CCCCCOc1ccc(CSC(=N)N)cc1[N+](=O)[O-].Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1559564
Phase Preclinical
Structure Type MOL
InChI Key TVPWTNUFTPUBSC-UHFFFAOYSA-N
Parent Compound CHEMBL1624054
Active Moiety CHEMBL1624054
1
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
3.29
ALogP
5
HBA
2
HBD
102.2
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20ClN3O3S
MW 333.84
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 4.68
EC50 4 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.1 4.78 7910.0 4
Unchecked
CHEMBL612545
 IC50 4.68 4.2843 20938.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 7910.0 nM 5.1 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 13980.0 nM 4.85 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 20938.0 nM 4.68 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked EC50 = 25040.0 nM 4.6 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 27029.0 nM 4.57 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 30390.0 nM 4.52 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 46750.0 nM 4.33 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 57700.0 nM 4.24 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 82750.0 nM 4.08 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 83563.0 nM 4.08 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 86770.0 nM 4.06 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine