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Compound Detail

CHEMBL4282693

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O=C(NCc1c(F)cccc1F)c1sccc1OCc1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282693
Phase Preclinical
Structure Type MOL
InChI Key KVMCBBWABOUSJA-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

428.3
MW (Da)
5.84
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13Cl2F2NO2S
MW 428.29
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.96

Activity Summary

IC50 1 meas. best 5.7
Ki 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
CHEMBL2331064
 Ki 6.36 6.36 440.0 1
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
CHEMBL2331064
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 Ki = 440.0 nM 6.36 Inhibition of human SHIP2 (419 to 732 residues) expressed in Escherichia coli by... 33724834
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 IC50 = 2000.0 nM 5.7 Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production usi... 30103190

Literature References

PubMed DOI Target Context # Activities
30103190 10.1016/j.ejmech.2018.07.071 ADMET 4
30103190 10.1016/j.ejmech.2018.07.071 Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 3
30103190 10.1016/j.ejmech.2018.07.071 Cytochrome P450 1A2 1
30103190 10.1016/j.ejmech.2018.07.071 Cytochrome P450 2C9 1
30103190 10.1016/j.ejmech.2018.07.071 Cytochrome P450 2C19 1
30103190 10.1016/j.ejmech.2018.07.071 Cytochrome P450 2D6 1
30103190 10.1016/j.ejmech.2018.07.071 Cytochrome P450 3A4 1
30103190 10.1016/j.ejmech.2018.07.071 HT-22 1
30103190 10.1016/j.ejmech.2018.07.071 Glycogen synthase kinase-3 beta 1
33724834 10.1021/acs.jmedchem.0c01944 Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 1

Data from ChEMBL 36 via Core Engine