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Compound Detail

CHEMBL4446338

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CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446338
Phase Preclinical
Structure Type MOL
InChI Key MJJJRRMQCUUKEO-IZZDOVSWSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

531.6
MW (Da)
5.68
ALogP
6
HBA
4
HBD
115.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29N7O2
MW 531.62
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.04

Activity Summary

IC50 7 meas. best 7.4
Kd 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma
CHEMBL1770034
 Kd 8.32 8.32 4.8 2
1-phosphatidylinositol 3-phosphate 5-kinase
CHEMBL1938222
 IC50 7.4 7.4 40.1 1
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
CHEMBL1795194
 IC50 6.02 6.02 950.0 3
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma
CHEMBL1770034
 IC50 5.32 5.32 4800.0 1
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta
CHEMBL5667
 IC50 5.23 5.23 5900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma Kd = 4.8 nM 8.32 Binding affinity to human PI5P4IKgamma 32298120
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma Kd = 4.8 nM 8.32 Binding affinity to full length wild type human PI5P4Kgamma assessed as dissocia... 36584631
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 40.1 nM 7.4 Inhibition of N-terminal GST-tagged full length human PIKFYVE (1 to 2098 residue... 32184968
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 950.0 nM 6.02 Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ... 32184968
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 950.0 nM 6.02 Inhibition of PI5P4Kalpha (unknown origin) 37252102
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha IC50 = 950.0 nM 6.02 Inhibition of PI5P4Kalpha (unknown origin) incubated for 10 mins in presence of ... 36584631
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma IC50 = 4800.0 nM 5.32 Inhibition of PI5P4Kgamma (unknown origin) incubated for 10 mins in presence of ... 36584631
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta IC50 = 5900.0 nM 5.23 Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of A... 32184968
Phosphatidylinositol 5-phosphate 4-kinase type-2 beta IC50 = 5900.0 nM 5.23 Inhibition of PI5P4Kbeta (unknown origin) incubated for 10 mins in presence of [... 36584631

Literature References

PubMed DOI Target Context # Activities
32184968 10.1021/acsmedchemlett.9b00402 Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 3
32184968 10.1021/acsmedchemlett.9b00402 Phosphatidylinositol 5-phosphate 4-kinase type-2 beta 3
32184968 10.1021/acsmedchemlett.9b00402 1-phosphatidylinositol 3-phosphate 5-kinase 2
36584631 10.1016/j.ejmech.2022.115027 Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma 2
32184968 10.1021/acsmedchemlett.9b00402 Ribosomal protein S6 kinase alpha-4 1
32184968 10.1021/acsmedchemlett.9b00402 Non-receptor tyrosine-protein kinase TYK2 1
32184968 10.1021/acsmedchemlett.9b00402 Casein kinase II subunit alpha' 1
32184968 10.1021/acsmedchemlett.9b00402 Platelet-derived growth factor receptor beta 1
32298120 10.1021/acs.jmedchem.0c00227 Phosphatidylinositol 5-phosphate 4-kinase type-2 beta 1
32298120 10.1021/acs.jmedchem.0c00227 Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 1
32298120 10.1021/acs.jmedchem.0c00227 Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma 1
35148092 10.1021/acs.jmedchem.1c01819 Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma 1
37252102 10.1039/d3md00039g Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 1
36584631 10.1016/j.ejmech.2022.115027 Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha 1
36584631 10.1016/j.ejmech.2022.115027 Phosphatidylinositol 5-phosphate 4-kinase type-2 beta 1

Data from ChEMBL 36 via Core Engine