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Compound Detail

CHEMBL1424697

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Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1424697
Phase Preclinical
Structure Type MOL
InChI Key PBXYGMKBGMKPOV-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.32
ALogP
7
HBA
1
HBD
103.0
PSA (Ų)
0.57
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 C16H15N5O3S
MW 357.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.41

Activity Summary

EC50 9 meas. best 6.49
IC50 5 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.49 5.7083 321.0 6
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 5.97 5.97 1073.0 1
HEK293
CHEMBL614818
 IC50 5.67 5.37 2140.0 3
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 5.52 5.52 3000.0 1
HEK293
CHEMBL614818
 EC50 5.25 5.25 5580.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.09 5.09 8090.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 4.68 4.68 20990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 321.0 nM 6.49 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 400.0 nM 6.4 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Sphingosine 1-phosphate receptor 4 IC50 = 1073.0 nM 5.97 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Unchecked EC50 = 1844.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
HEK293 IC50 = 2140.0 nM 5.67 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 2480.0 nM 5.61 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 3000.0 nM 5.52 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 5051.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 5462.0 nM 5.26 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
HEK293 EC50 = 5580.0 nM 5.25 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Beta-2 adrenergic receptor EC50 = 8090.0 nM 5.09 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Unchecked EC50 = 8480.0 nM 5.07 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
HEK293 IC50 = 14675.4 nM 4.83 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Sphingosine 1-phosphate receptor 1 IC50 = 20990.0 nM 4.68 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -

Data from ChEMBL 36 via Core Engine