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Compound Detail

CHEMBL1390139

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O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1390139
Phase Preclinical
Structure Type MOL
InChI Key CNXPXYYJQNDCLC-UHFFFAOYSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
3.92
ALogP
6
HBA
1
HBD
106.0
PSA (Ų)
0.52
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 C14H8F3N3O4S2
MW 403.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.00

Activity Summary

EC50 6 meas. best 6.11
IC50 5 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.11 6.11 774.0 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.11 6.0 770.3 2
Streptokinase A
CHEMBL1293228
 EC50 5.39 5.39 4096.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.29 5.29 5150.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.23 5.23 5926.0 1
Unchecked
CHEMBL612545
 EC50 5.17 5.155 6725.0 2
Melanocortin receptor 4
CHEMBL259
 IC50 5.12 5.12 7647.0 1
Streptococcus
CHEMBL612313
 EC50 4.93 4.93 11855.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 4.46 4.46 34330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 774.0 nM 6.11 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Sphingosine 1-phosphate receptor 4 IC50 = 770.3 nM 6.11 PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... -
Sphingosine 1-phosphate receptor 4 IC50 = 1288.0 nM 5.89 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Streptokinase A EC50 = 4096.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
X-box-binding protein 1 IC50 = 5150.0 nM 5.29 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Streptococcus sp. 'group A' EC50 = 5926.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 6725.0 nM 5.17 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 7225.0 nM 5.14 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Melanocortin receptor 4 IC50 = 7647.0 nM 5.12 PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo... -
Streptococcus EC50 = 11855.0 nM 4.93 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Sphingosine 1-phosphate receptor 1 IC50 = 34330.0 nM 4.46 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -

Data from ChEMBL 36 via Core Engine