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Compound Detail

CHEMBL3913746

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CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3913746
Phase Preclinical
Structure Type MOL
InChI Key AWNXKZVIZARMME-UHFFFAOYSA-N
11
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
3.86
ALogP
8
HBA
3
HBD
108.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C21H24ClN7O
MW 425.92
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

IC50 25 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 7.6 7.44 25.0 6
VPS15-VPS34
CHEMBL5483084
 IC50 7.6 7.6 25.0 2
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma
CHEMBL1908383
 IC50 6.42 5.945 382.0 4
SARS-CoV-2
CHEMBL4303835
 IC50 6.4 6.4 400.0 2
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 5.97 5.97 1069.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.72 5.72 1896.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.57 5.57 2685.0 1
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 5.39 5.39 4072.0 1
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha
CHEMBL5969
 IC50 5.31 5.19 4930.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.09 5.09 8036.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.67 4.67 21440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 25.0 nM 7.6 Affinity Biochemical interaction (Radioactive liposome kinase assay) EUB0000631a... -
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 25.0 nM 7.6 Inhibition of VPS34 (unknown origin) 36283182
VPS15-VPS34 IC50 = 25.0 nM 7.6 Inhibition of recombinant human Vps34-Vps15 complex expressed in insect cells as... 37178482
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 25.0 nM 7.6 Inhibition of human PIK3C3 using PI as substrate by ADP-Glo assay 38295689
VPS15-VPS34 IC50 = 25.0 nM 7.6 Inhibition of recombinant human Vps34-Vps15 complex expressed in insect cells as... 25177796
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 25.0 nM 7.6 Inhibition of Vps34 (unknown origin) 29211480
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 76.0 nM 7.12 Inhibition of Vps34 (unknown origin) 27644332
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 76.0 nM 7.12 Inhibition of human PIK3C3 using PI as substrate by ADP-Glo assay 25177796
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma IC50 = 382.0 nM 6.42 Selectivity interaction (Lipid kinase panel (AstraZeneca)) EUB0000631a PIP5K1C -
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma IC50 = 382.0 nM 6.42 Inhibition of PIP5K1C (unknown origin) using D-myo-PIP as substrate incubated fo... 25177796
SARS-CoV-2 IC50 = 400.0 nM 6.4 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 400.0 nM 6.4 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
Phosphatidylinositol 4-kinase beta IC50 = 1069.0 nM 5.97 Selectivity interaction (Lipid kinase panel (AstraZeneca)) EUB0000631a PI4KB -
Phosphatidylinositol 4-kinase beta IC50 = 1069.0 nM 5.97 Inhibition of PI4Kbeta (unknown origin) using D-myo-PtdIns as substrate incubate... 25177796
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1896.0 nM 5.72 Selectivity interaction (Lipid kinase panel (AstraZeneca)) EUB0000631a PIK3CD -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1896.0 nM 5.72 Inhibition of PI3Kdelta (unknown origin) using PtdIns(4,5)P2 as substrate preinc... 25177796
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2685.0 nM 5.57 Inhibition of PI3Kgamma (unknown origin) using PtdIns(4,5)P2 as substrate preinc... 25177796
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma IC50 = 3370.0 nM 5.47 Selectivity interaction (Lipid kinase panel (ProQuinase)) EUB0000631a PIP5K1C -
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma IC50 = 3370.0 nM 5.47 Inhibition of human PIP5K1C using PI/PS as substrate by ADP-Glo assay 25177796
Phosphatidylinositol 4-kinase alpha IC50 = 4072.0 nM 5.39 Inhibition of PI4Kalpha (unknown origin) using D-myo-PtdIns as substrate incubat... 25177796

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 345
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 U2OS 344
25177796 10.1042/bj20140889 Phosphatidylinositol 3-kinase catalytic subunit type 3 18
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
25177796 10.1042/bj20140889 Unchecked 9
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
25177796 10.1042/bj20140889 PI3-kinase p110-alpha/p85-alpha 3
25177796 10.1042/bj20140889 Protein kinase C alpha type 3
25177796 10.1042/bj20140889 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 3
25177796 10.1042/bj20140889 Phosphatidylinositol 4-kinase beta 3
25177796 10.1042/bj20140889 Serine/threonine-protein kinase Chk2 3
- 10.6019/CHEMBL4495565 ADMET 2
25177796 10.1042/bj20140889 Eukaryotic translation initiation factor 2-alpha kinase 3 2
25177796 10.1042/bj20140889 Dual specificity mitogen-activated protein kinase kinase 6 2
25177796 10.1042/bj20140889 Interleukin-1 receptor-associated kinase 4 2
25177796 10.1042/bj20140889 Serine/threonine-protein kinase 33 2
25177796 10.1042/bj20140889 Mitogen-activated protein kinase kinase kinase 5 2

Data from ChEMBL 36 via Core Engine