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Compound Detail

CHEMBL3609515

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NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2c(s1)-c1nc(CC3CC3)sc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609515
Phase Preclinical
Structure Type MOL
InChI Key LJLSVPOGVRGWSF-NSHDSACASA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
2.80
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O2S2
MW 403.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.62

Activity Summary

IC50 7 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.16 6.94 70.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.96 5.715 1100.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.89 5.59 1300.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.0 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 = 70.0 nM 7.16 Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 190.0 nM 6.72 Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells a... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1100.0 nM 5.96 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 = 1300.0 nM 5.89 Inhibition of N-terminal myristoylated human PI3Kbeta expressed in Rat1 cells as... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1600.0 nM 5.8 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 = 3400.0 nM 5.47 Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells a... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5100.0 nM 5.29 Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate ... 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