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Compound Detail

CHEMBL3349370

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COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3349370
Phase Preclinical
Structure Type MOL
InChI Key HJSSPYJVWLTYHG-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

599.7
MW (Da)
5.76
ALogP
9
HBA
3
HBD
140.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29N5O6S
MW 599.67
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.30

Activity Summary

IC50 13 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.05 8.05 9.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.41 7.41 39.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.37 7.37 43.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.95 6.95 113.0 2
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.82 6.82 150.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.72 6.72 190.0 1
mTORC1
CHEMBL4296661
 IC50 6.72 6.72 190.0 1
Unchecked
CHEMBL612545
 IC50 6.04 6.04 908.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 9.0 nM 8.05 Inhibition of PI3Kgamma (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 9.0 nM 8.05 Inhibition of p110 gamma (unknown origin) 20729870
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 39.0 nM 7.41 Inhibition of PI3Kalpha (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 39.0 nM 7.41 Inhibition of p110 alpha (unknown origin) 20729870
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 39.0 nM 7.41 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 24900173
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 43.0 nM 7.37 Inhibition of PI3Kdelta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 43.0 nM 7.37 Inhibition of p110 delta (unknown origin) 20729870
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 113.0 nM 6.95 Inhibition of PI3Kbeta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 113.0 nM 6.95 Inhibition of p110 beta (unknown origin) 20729870
DNA-dependent protein kinase catalytic subunit IC50 = 150.0 nM 6.82 Inhibition of DNAPK (unknown origin) -
mTORC1 IC50 = 190.0 nM 6.72 Inhibition of mTORC1 (unknown origin) -
Serine/threonine-protein kinase mTOR IC50 = 190.0 nM 6.72 Inhibition of mTOR (unknown origin) -
Unchecked IC50 = 908.0 nM 6.04 Inhibition of mTORC2 (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
24900173 10.1021/ml900028r Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
20729870 10.1038/aps.2010.150 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
20729870 10.1038/aps.2010.150 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
20729870 10.1038/aps.2010.150 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
20729870 10.1038/aps.2010.150 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
- 10.1039/C2MD20044A Serine/threonine-protein kinase mTOR 1
- 10.1039/C2MD20044A Unchecked 1
- 10.1039/C2MD20044A mTORC1 1
- 10.1039/C2MD20044A DNA-dependent protein kinase catalytic subunit 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine