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Compound Detail

CHEMBL1498307

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CCc1cccc2c(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)c[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1498307
Phase Preclinical
Structure Type MOL
InChI Key PXWQEPOPSFZYOW-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.74
ALogP
6
HBA
1
HBD
102.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O5S
MW 358.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.48

Activity Summary

EC50 5 meas. best 6.3
IC50 4 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.71 5.285 195.0 4
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.3 6.3 497.0 1
Streptokinase A
CHEMBL1293228
 EC50 6.13 6.13 735.0 1
Unchecked
CHEMBL612545
 EC50 6.13 6.13 739.0 1
Streptococcus
CHEMBL612313
 EC50 5.99 5.99 1026.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.11 5.11 7748.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 195.0 nM 6.71 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Streptococcus sp. 'group A' EC50 = 497.0 nM 6.3 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 739.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptokinase A EC50 = 735.0 nM 6.13 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 1026.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Heat shock factor protein 1 EC50 = 7748.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 10368.0 nM 4.98 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 18720.0 nM 4.73 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 18820.0 nM 4.72 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Data from ChEMBL 36 via Core Engine