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Compound Detail

CHEMBL1350621

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CN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1350621
Phase Preclinical
Structure Type MOL
InChI Key JNCYVQMJFZNWNC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.78
ALogP
5
HBA
0
HBD
62.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O3S
MW 331.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.66

Activity Summary

EC50 3 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.93 6.89 117.0 2
H4
CHEMBL1075452
 EC50 5.62 5.62 2403.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 117.0 nM 6.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 141.0 nM 6.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -
H4 EC50 = 2403.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine