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Compound Detail

CHEMBL3609529

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CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609529
Phase Preclinical
Structure Type MOL
InChI Key DJRQRNRKULPYAV-OCCSQVGLSA-N
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
2.02
ALogP
7
HBA
2
HBD
117.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N7O2S
MW 443.58
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 6 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 7.49 4.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.64 6.0 230.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.4 6.4 400.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 53.0 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 PI3Kalpha (unknown origin) using phosphatidylinositol as substrate... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 230.0 nM 6.64 Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 260.0 nM 6.58 Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells a... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 400.0 nM 6.4 Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1000.0 nM 6.0 Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate ... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 4400.0 nM 5.36 Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells a... 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

Data from ChEMBL 36 via Core Engine