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Compound Detail

CHEMBL3608930

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Cc1nc(NC(=O)N2C[C@H](F)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608930
Phase Preclinical
Structure Type MOL
InChI Key XNYCSSIDOONLFV-KOLCDFICSA-N
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.30
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.81
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 C17H22FN5O2S2
MW 411.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.60

Activity Summary

IC50 7 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.41 7.41 39.0 1
Unchecked
CHEMBL612545
 IC50 6.35 5.895 450.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.42 5.42 3800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3608198
 IC50 5.24 5.24 5800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.1 5.1 8000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.08 5.08 8300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 70.0 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 = 39.0 nM 7.41 Inhibition of PI3Kalpha (unknown origin) 26206504
Unchecked IC50 = 450.0 nM 6.35 Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction of Akt phosphory... 26206504
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of PI3Kgamma in rat Rat1 cells assessed as reduction of Akt phosphory... 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3800.0 nM 5.42 Inhibition of PI3Kdelta (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5800.0 nM 5.24 Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction of Akt phosphoryl... 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 8000.0 nM 5.1 Inhibition of PI3Kbeta (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 8300.0 nM 5.08 Inhibition of PI3Kgamma (unknown origin) 26206504

Literature References

PubMed DOI Target Context # Activities
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
26206504 10.1016/j.bmcl.2015.06.078 Unchecked 2
26206504 10.1016/j.bmcl.2015.06.078 Caco-2 2
26206504 10.1016/j.bmcl.2015.06.078 Albumin 2
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26206504 10.1016/j.bmcl.2015.06.078 No relevant target 1
26206504 10.1016/j.bmcl.2015.06.078 Liver microsome 1

Data from ChEMBL 36 via Core Engine