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Compound Detail

CHEMBL3975097

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[2H]C([2H])([2H])C(c1nccc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)n1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3975097
Phase Preclinical
Structure Type MOL
InChI Key LIWXQSMSAZJCQT-YILIJAPMSA-N
Parent Compound CHEMBL2397186
Active Moiety CHEMBL2397186
3
Targets
6
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
2.69
ALogP
6
HBA
2
HBD
114.1
PSA (Ų)
0.84
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 C18H24N6O2S
MW 397.55
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.64

Activity Summary

IC50 6 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.66 7.535 22.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.44 6.13 360.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.72 5.7 1920.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
CL 19.0 mL.min-1.g-1 Homo sapiens
CL 22.0 mL.min-1.g-1 Rattus norvegicus
CL 19.0 mL.min-1.g-1 Mus musculus
F 54.0 % Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus
Tmax 0.3 hr 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 = 22.0 nM 7.66 Inhibition of PI3Kalpha (unknown origin) using L-a- phosphatidylinositol/OctylGl... 27575470
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 39.0 nM 7.41 Inhibition of PI3Kalpha (unknown origin) expressed in Rat1 cells assessed as red... 27575470
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 360.0 nM 6.44 Inhibition of PI3Kdelta (unknown origin) using phosphatidylinositol/PIP2:PS as s... 27575470
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1530.0 nM 5.82 Inhibition of PI3Kdelta (unknown origin) expressed in Rat1 cells assessed as red... 27575470
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1920.0 nM 5.72 Inhibition of PI3Kbeta (unknown origin) expressed in Rat1 cells assessed as redu... 27575470
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2070.0 nM 5.68 Inhibition of PI3Kbeta (unknown origin) using L-a- phosphatidylinositol/OctylGlu... 27575470

Literature References

PubMed DOI Target Context # Activities
27575470 10.1016/j.bmcl.2016.08.041 ADMET 31
27575470 10.1016/j.bmcl.2016.08.041 Mus musculus 4
27575470 10.1016/j.bmcl.2016.08.041 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
27575470 10.1016/j.bmcl.2016.08.041 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
27575470 10.1016/j.bmcl.2016.08.041 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
27575470 10.1016/j.bmcl.2016.08.041 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine