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Compound Detail

CHEMBL3916621

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Cc1c(Cc2c(CNCCS(C)(=O)=O)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3916621
Phase Preclinical
Structure Type MOL
InChI Key GWFUHMDGIDDKAR-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
2.20
ALogP
9
HBA
2
HBD
114.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29F3N6O3S
MW 526.59
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.43

Activity Summary

Kd 8 meas. best 8.85
IC50 2 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 8.85 8.85 1.4 1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 Kd 8.85 8.85 1.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.86 6.795 138.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 6.75 6.75 178.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 5.09 5.09 8128.0 1
Unchecked
CHEMBL612545
 Kd 5.09 5.09 8128.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.63 4.63 23442.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Kd = 1.4 nM 8.85 Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian... 27994725
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta Kd = 1.4 nM 8.85 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 138.0 nM 6.86 Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 178.0 nM 6.75 Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 178.0 nM 6.75 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 186.0 nM 6.73 Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 8128.0 nM 5.09 Binding affinity to human PI3Kalpha (108 to 1068 residues) expressed in mammalia... 27994725
Unchecked Kd = 8128.0 nM 5.09 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Serine/threonine-protein kinase mTOR Kd = 23442.0 nM 4.63 Binding affinity to human MTOR (1382 to 2549 residues) expressed in mammalian ex... 27994725
Serine/threonine-protein kinase mTOR Kd = 23442.0 nM 4.63 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -

Literature References

PubMed DOI Target Context # Activities
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27994725 10.1021/acsmedchemlett.6b00406 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine