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Compound Detail

CHEMBL1589770

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COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1589770
Phase Preclinical
Structure Type MOL
InChI Key ZSESKUWEPKWHPH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
1.34
ALogP
7
HBA
0
HBD
123.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O7S
MW 395.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.01

Activity Summary

EC50 3 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.99 6.055 103.0 2
H4
CHEMBL1075452
 EC50 5.1 5.1 7955.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 103.0 nM 6.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 7515.0 nM 5.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
H4 EC50 = 7955.0 nM 5.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine