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Compound Detail

CHEMBL1159846

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O=P(O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1159846
Phase Preclinical
Structure Type MOL
InChI Key DQKWTOBKSULEKU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.1
MW (Da)
-2.51
ALogP
8
HBA
8
HBD
240.7
PSA (Ų)
0.21
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 C6H14FO14P3
MW 422.08
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.71

Activity Summary

EC50 1 meas. best 5.27
IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.57 6.57 268.8 1
Unchecked
CHEMBL612545
 EC50 5.27 5.27 5422.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 268.8 nM 6.57 Inhibitory concentration required to displace [3H]insP3 from Inositol 1,4,5-tris... -
Unchecked EC50 = 5422.3 nM 5.27 Effective concentration required for Calcium release via the intracellular InsP3... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00210-K Unchecked 2

Data from ChEMBL 36 via Core Engine