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Compound Detail

CHEMBL4538474

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O=P(O)(O)Oc1cc(OP(=O)(O)O)c(OP(=O)(O)O)cc1OP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538474
Phase Preclinical
Structure Type MOL
InChI Key OFSQKFMVBPORNX-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.0
MW (Da)
-0.43
ALogP
8
HBA
8
HBD
267.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H10O16P4
MW 462.03
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.49

Activity Summary

IC50 6 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
CHEMBL2331063
 IC50 6.41 6.41 390.0 1
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
CHEMBL2331064
 IC50 5.99 5.075 1020.0 2
Inositol polyphosphate-5-phosphatase A
CHEMBL4243
 IC50 5.4 5.4 4000.0 1
Type II inositol 1,4,5-trisphosphate 5-phosphatase
CHEMBL2636
 IC50 5.2 5.2 6300.0 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 IC50 = 390.0 nM 6.41 Inhibition of SHIP2 in serum-starved mouse Mm1 cells assessed as reduction in Ak... 33724834
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 IC50 = 1020.0 nM 5.99 Displacement of 2FAMInsP5 from recombinant human N-terminal His-tagged SHIP2 (41... 32184962
Inositol polyphosphate-5-phosphatase A IC50 = 4000.0 nM 5.4 Inhibition of recombinant human brain INPP5A expressed in Escherichia coli incub... 32184962
Type II inositol 1,4,5-trisphosphate 5-phosphatase IC50 = 6300.0 nM 5.2 Inhibition of recombinant human C-terminal His-tagged INPP5B (259 to 563 residue... 32184962
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 IC50 = 69300.0 nM 4.16 Displacement of Ins(1,3,4,5)P4 from recombinant human N-terminal His-tagged SHIP... 32184962

Literature References

PubMed DOI Target Context # Activities
32184962 10.1021/acsmedchemlett.9b00368 Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 10
32184962 10.1021/acsmedchemlett.9b00368 Type II inositol 1,4,5-trisphosphate 5-phosphatase 1
32184962 10.1021/acsmedchemlett.9b00368 Inositol polyphosphate-5-phosphatase A 1
33724834 10.1021/acs.jmedchem.0c01944 Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 1

Data from ChEMBL 36 via Core Engine