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Compound Detail

CHEMBL3410675

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CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410675
Phase Preclinical
Structure Type MOL
InChI Key SQABLTLUVYXNAO-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
1.67
ALogP
7
HBA
2
HBD
113.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N5O4S
MW 419.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.29

Activity Summary

IC50 6 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 6.6 50.1 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.25 5.825 562.3 2
Molecular identity unknown
CHEMBL612546
 IC50 5.9 5.9 1258.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.7 4.7 19952.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.12 nM 7.3 Inhibition of ligand binding to mTORC1/mTORC2 in human HuT78 cells after 2 hrs b... 31283227
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 562.34 nM 6.25 Inhibition of recombinant PI3Kalpha (unknown origin) using biotinylated PIP2 as ... 25643210
Unchecked IC50 = 1258.93 nM 5.9 Inhibition of mTORC2-mediated AKT phosphorylation at Ser473 residue in human MDA... 25643210
Molecular identity unknown IC50 = 1258.93 nM 5.9 Inhibition of PI3K/AKT/mTOR in human lung fibroblasts assessed as reduction in A... 31283227
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3981.07 nM 5.4 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 31283227
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 19952.62 nM 4.7 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 31283227

Literature References

PubMed DOI Target Context # Activities
31283227 10.1021/acs.jmedchem.9b00348 No relevant target 2
25643210 10.1021/jm501778s Unchecked 1
25643210 10.1021/jm501778s No relevant target 1
25643210 10.1021/jm501778s Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
31283227 10.1021/acs.jmedchem.9b00348 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
31283227 10.1021/acs.jmedchem.9b00348 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
31283227 10.1021/acs.jmedchem.9b00348 Unchecked 1
31283227 10.1021/acs.jmedchem.9b00348 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine