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Compound Detail

CHEMBL3609523

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CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609523
Phase Preclinical
Structure Type MOL
InChI Key JYZYKGJQCOVFCW-FQEVSTJZSA-N
6
Targets
9
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.87
ALogP
6
HBA
2
HBD
114.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N6O2S
MW 414.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.12

Activity Summary

IC50 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.4 8.35 4.0 2
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 7.19 7.19 65.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.16 7.16 70.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.15 6.76 71.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.12 6.725 75.0 2
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 5.16 5.16 7000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 33.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 4.0 nM 8.4 Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells a... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 5.0 nM 8.3 Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate... 26199119
Phosphatidylinositol 4-kinase beta IC50 = 65.0 nM 7.19 Inhibition of PI4Kbeta (unknown origin) 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 70.0 nM 7.16 Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 71.0 nM 7.15 Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 75.0 nM 7.12 Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate ... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 430.0 nM 6.37 Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells a... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 470.0 nM 6.33 Inhibition of N-terminal myristoylated human PI3Kbeta expressed in Rat1 cells as... 26199119
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 7000.0 nM 5.16 Inhibition of Vps34 (unknown origin) 26199119

Literature References

PubMed DOI Target Context # Activities
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
26199119 10.1016/j.bmcl.2015.06.067 Caco-2 2
26199119 10.1016/j.bmcl.2015.06.067 Albumin 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26199119 10.1016/j.bmcl.2015.06.067 No relevant target 1
26199119 10.1016/j.bmcl.2015.06.067 Unchecked 1
26199119 10.1016/j.bmcl.2015.06.067 Liver microsome 1
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4-kinase beta 1
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 3-kinase catalytic subunit type 3 1

Data from ChEMBL 36 via Core Engine