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Compound Detail

CHEMBL1727796

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O=c1c2ccc([N+](=O)[O-])cc2sn1-c1cc(C(F)(F)F)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1727796
Phase Preclinical
Structure Type MOL
InChI Key RASDYYMGRVXASJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

374.7
MW (Da)
4.63
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H6ClF3N2O3S
MW 374.73
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphoethanolamine/phosphocholine phosphatase
CHEMBL6113
 IC50 6.6 6.6 252.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphoethanolamine/phosphocholine phosphatase IC50 = 252.0 nM 6.6 PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay... -

Data from ChEMBL 36 via Core Engine