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Compound Detail

CHEMBL1519773

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O=C(O)c1cnc2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1519773
Phase Preclinical
Structure Type MOL
InChI Key GMVYQVRGVKHVCN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
2.29
ALogP
6
HBA
2
HBD
111.0
PSA (Ų)
0.65
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 C20H18FN3O5S
MW 431.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.33 5.33 4660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 4660.0 nM 5.33 PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ... -

Data from ChEMBL 36 via Core Engine