Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3974658

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(Cc2c(CO)nc3c(C(=O)O)cc(N4CCOCC4)nn23)cccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3974658
Phase Preclinical
Structure Type MOL
InChI Key QPCSZDZDHHSVIP-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
2.67
ALogP
7
HBA
2
HBD
100.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N4O4
MW 450.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

Kd 8 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 8.92 8.92 1.2 1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 Kd 8.92 8.92 1.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 7.32 7.32 48.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 5.8 5.8 1585.0 1
Unchecked
CHEMBL612545
 Kd 5.8 5.8 1585.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.97 4.97 10715.0 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 = 1.2 nM 8.92 Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian... 27994725
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta Kd = 1.2 nM 8.92 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 48.0 nM 7.32 Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 48.0 nM 7.32 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 1585.0 nM 5.8 Binding affinity to human PI3Kalpha (108 to 1068 residues) expressed in mammalia... 27994725
Unchecked Kd = 1585.0 nM 5.8 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Serine/threonine-protein kinase mTOR Kd = 10715.0 nM 4.97 Binding affinity to human MTOR (1382 to 2549 residues) expressed in mammalian ex... 27994725
Serine/threonine-protein kinase mTOR Kd = 10715.0 nM 4.97 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