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Compound Detail

CHEMBL1560379

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CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1560379
Phase Preclinical
Structure Type MOL
InChI Key CSECYJAEHMEONL-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

375.8
MW (Da)
3.09
ALogP
8
HBA
0
HBD
114.7
PSA (Ų)
0.51
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 C15H10ClN5O3S
MW 375.80
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.95

Activity Summary

EC50 6 meas. best 6.77
IC50 3 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.77 5.76 169.0 2
HEK293
CHEMBL614818
 IC50 5.48 5.35 3282.5 3
Protein RecA
CHEMBL1741171
 EC50 5.47 5.47 3380.0 1
HEK293
CHEMBL614818
 EC50 4.86 4.86 13800.0 1
Neuropeptide Y receptor type 1
CHEMBL4777
 EC50 4.73 4.73 18494.0 1
Neuropeptide Y receptor type 2
CHEMBL4018
 EC50 4.64 4.64 22680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 169.0 nM 6.77 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
HEK293 IC50 = 3282.5 nM 5.48 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Protein RecA EC50 = 3380.0 nM 5.47 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
HEK293 IC50 = 3768.0 nM 5.42 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 7108.76 nM 5.15 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
HEK293 EC50 = 13800.0 nM 4.86 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 17917.0 nM 4.75 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Neuropeptide Y receptor type 1 EC50 = 18494.0 nM 4.73 PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput sc... -
Neuropeptide Y receptor type 2 EC50 = 22680.0 nM 4.64 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-... -

Data from ChEMBL 36 via Core Engine