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Compound Detail

CHEMBL1160286

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O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O[PH](O)(O)O)C(O)C1OP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1160286
Phase Preclinical
Structure Type MOL
InChI Key DMSJBTPCWTWRKQ-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

502.1
MW (Da)
-4.07
ALogP
12
HBA
11
HBD
310.7
PSA (Ų)
0.14
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H18O18P4
MW 502.09
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.63

Activity Summary

EC50 2 meas. best 6.38
IC50 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inositol 1,4,5-trisphosphate receptor
CHEMBL2111451
 IC50 6.76 6.76 172.0 1
L1210
CHEMBL386
 EC50 6.38 6.38 420.0 1
Lvec
CHEMBL614106
 EC50 6.04 6.04 906.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inositol 1,4,5-trisphosphate receptor IC50 = 172.0 nM 6.76 The compound was tested for inhibitory activity against Inositol 1,4,5-trisphosp... 10354407
L1210 EC50 = 420.0 nM 6.38 Steady-State [Ca2+] Release from Saponin-Permeabilized L15 Cell Lines 10354407
Lvec EC50 = 906.0 nM 6.04 Steady-State [Ca2+] Release from Saponin-Permeabilized Lvec Cell Lines 10354407

Literature References

PubMed DOI Target Context # Activities
10354407 10.1021/jm980733i Unchecked 3
10354407 10.1021/jm980733i L1210 2
10354407 10.1021/jm980733i Inositol 1,4,5-trisphosphate receptor 1
10354407 10.1021/jm980733i Lvec 1

Data from ChEMBL 36 via Core Engine