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Compound Detail

CHEMBL5190343

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O=C(O)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190343
Phase Preclinical
Structure Type MOL
InChI Key FGCSKRKOSIKUGT-UHFFFAOYSA-N
4
Targets
10
Activities
3
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
4.86
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13NO3
MW 315.33
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.66

Activity Summary

IC50 7 meas. best 8.54
EC50 2 meas. best 6.62
Kd 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inositol hexakisphosphate kinase 1
CHEMBL4523418
 IC50 8.54 7.9433 2.9 3
Inositol hexakisphosphate kinase 2
CHEMBL4523488
 IC50 8.31 7.67 4.9 2
Inositol hexakisphosphate kinase 2
CHEMBL4523488
 Kd 7.13 7.13 74.0 1
Inositol hexakisphosphate kinase 3
CHEMBL4523431
 IC50 6.62 6.25 240.0 2
Unchecked
CHEMBL612545
 EC50 6.62 6.31 240.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 6054.0 ng.hr.mL-1 Mus musculus
AUC 2527.0 ng.hr.mL-1 Mus musculus
CL 13.7 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inositol hexakisphosphate kinase 1 IC50 = 2.9 nM 8.54 Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 min... 39096294
Inositol hexakisphosphate kinase 2 IC50 = 4.9 nM 8.31 Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human I... 35467861
Inositol hexakisphosphate kinase 1 IC50 = 8.9 nM 8.05 Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Es... 35467861
Inositol hexakisphosphate kinase 1 IC50 = 57.0 nM 7.24 Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Es... 35467861
Inositol hexakisphosphate kinase 2 Kd = 74.0 nM 7.13 Binding affinity to MBP-tagged recombinant human IP6K2 at 400 uM by isothermal t... 35467861
Inositol hexakisphosphate kinase 2 IC50 = 94.0 nM 7.03 Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human I... 35467861
Unchecked EC50 = 240.0 nM 6.62 Reduction in InsP8-dependent [33P]-inorganic phosphate efflux in human HCT-116 c... 35467861
Inositol hexakisphosphate kinase 3 IC50 = 240.0 nM 6.62 Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in E... 35467861
Unchecked EC50 = 1000.0 nM 6.0 Reduction in InsP8-dependent [33P]-inorganic phosphate efflux in human HCT-116 c... 35467861
Inositol hexakisphosphate kinase 3 IC50 = 1323.0 nM 5.88 Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in E... 35467861

Literature References

PubMed DOI Target Context # Activities
35467861 10.1021/acs.jmedchem.2c00220 Mus musculus 8
35467861 10.1021/acs.jmedchem.2c00220 Unchecked 8
39096294 10.1021/acs.jmedchem.4c00190 ADMET 5
35467861 10.1021/acs.jmedchem.2c00220 Inositol hexakisphosphate kinase 2 4
35467861 10.1021/acs.jmedchem.2c00220 Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 3
35467861 10.1021/acs.jmedchem.2c00220 Inositol hexakisphosphate kinase 1 3
35467861 10.1021/acs.jmedchem.2c00220 Inositol hexakisphosphate kinase 3 3
35467861 10.1021/acs.jmedchem.2c00220 Inositol-trisphosphate 3-kinase A 3
35467861 10.1021/acs.jmedchem.2c00220 Inositol polyphosphate multikinase 3
35467861 10.1021/acs.jmedchem.2c00220 ADMET 3
35467861 10.1021/acs.jmedchem.2c00220 Cytochrome P450 2C9 1
35467861 10.1021/acs.jmedchem.2c00220 Death-associated protein kinase 1 1
39096294 10.1021/acs.jmedchem.4c00190 Inositol hexakisphosphate kinase 1 1

Data from ChEMBL 36 via Core Engine