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Compound Detail

CHEMBL1524986

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CN1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1524986
Phase Preclinical
Structure Type MOL
InChI Key DHJZPZSPKUWRMG-UHFFFAOYSA-N
Parent Compound CHEMBL1623775
Active Moiety CHEMBL1623775
1
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
1.59
ALogP
7
HBA
2
HBD
131.7
PSA (Ų)
0.64
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 C14H15ClN4O5S
MW 386.82
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.29

Activity Summary

IC50 7 meas. best 6.06
EC50 4 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.21 5.92 610.0 4
Unchecked
CHEMBL612545
 IC50 6.06 4.7986 879.4 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 610.0 nM 6.21 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 700.0 nM 6.16 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 879.38 nM 6.06 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 1259.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 3918.0 nM 5.41 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 11025.0 nM 4.96 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 17070.0 nM 4.77 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 18670.0 nM 4.73 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 33660.0 nM 4.47 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 47700.0 nM 4.32 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 52760.0 nM 4.28 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine