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Compound Detail

CHEMBL4279703

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CCC(CC)n1cnc2c(-c3cnc(N)cn3)nc(N3CC4CCC(C3)O4)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279703
Phase Preclinical
Structure Type MOL
InChI Key VZZGNDREIXJEAB-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.59
ALogP
9
HBA
1
HBD
107.9
PSA (Ų)
0.70
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 C20H26N8O
MW 394.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.36

Activity Summary

Kd 5 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 9.07 9.07 0.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 5.57 5.57 2700.0 1
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 Kd 5.08 5.08 8300.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 4.7 4.7 20000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR Kd = 0.85 nM 9.07 Inhibition of human mTOR (1382 to 2549 residues) expressed in mammalian expressi... 30359003
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 2700.0 nM 5.57 Inhibition of human PI3Kalpha (108 to 1068 residues) expressed in mammalian expr... 30359003
Phosphatidylinositol 3-kinase catalytic subunit type 3 Kd = 8300.0 nM 5.08 Inhibition of human VPS34 (282 to 879 residues) expressed in mammalian expressio... 30359003
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Kd = 20000.0 nM 4.7 Inhibition of human PI3Kbeta (118 to 1070 residues) expressed in mammalian expre... 30359003
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 22000.0 nM 4.66 Inhibition of human PI3Kgamma (144 to 1102 residues) expressed in mammalian expr... 30359003

Literature References

PubMed DOI Target Context # Activities
30359003 10.1021/acs.jmedchem.8b01262 Unchecked 14
30359003 10.1021/acs.jmedchem.8b01262 ADMET 2
30359003 10.1021/acs.jmedchem.8b01262 Serine/threonine-protein kinase mTOR 1
30359003 10.1021/acs.jmedchem.8b01262 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30359003 10.1021/acs.jmedchem.8b01262 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
30359003 10.1021/acs.jmedchem.8b01262 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30359003 10.1021/acs.jmedchem.8b01262 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30359003 10.1021/acs.jmedchem.8b01262 Phosphatidylinositol 4-kinase beta 1
30359003 10.1021/acs.jmedchem.8b01262 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
30359003 10.1021/acs.jmedchem.8b01262 A2058 1
30359003 10.1021/acs.jmedchem.8b01262 SK-OV-3 1
30359003 10.1021/acs.jmedchem.8b01262 Rattus norvegicus 1
30359003 10.1021/acs.jmedchem.8b01262 Mus musculus 1

Data from ChEMBL 36 via Core Engine