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Compound Detail

CHEMBL3109144

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O=C(Nc1ccc(O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109144
Phase Preclinical
Structure Type MOL
InChI Key VJWIEZXVCVSSRN-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.88
ALogP
7
HBA
3
HBD
112.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N6O3
MW 442.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.35

Activity Summary

IC50 7 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.35 7.35 45.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.27 7.27 54.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.58 6.58 264.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.35 6.35 449.0 1
HaCaT
CHEMBL614392
 IC50 6.0 6.0 1000.0 1
Huh-7
CHEMBL614039
 IC50 5.7 5.7 2000.0 1
Caco-2
CHEMBL614058
 IC50 5.7 5.7 2000.0 1

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 = 45.0 nM 7.35 Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay 24345273
Serine/threonine-protein kinase mTOR IC50 = 54.0 nM 7.27 Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay 24345273
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 264.0 nM 6.58 Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay 24345273
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 449.0 nM 6.35 Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay 24345273
HaCaT IC50 = 1000.0 nM 6.0 Cytotoxicity against human HaCaT cells assessed as cell survival after 48 hrs by... 24345273
Caco-2 IC50 = 2000.0 nM 5.7 Cytotoxicity against human Caco2 cells assessed as cell survival after 48 hrs by... 24345273
Huh-7 IC50 = 2000.0 nM 5.7 Cytotoxicity against human HuH7 cells assessed as cell survival after 48 hrs by ... 24345273

Literature References

PubMed DOI Target Context # Activities
24345273 10.1021/jm401138v Unchecked 2
24345273 10.1021/jm401138v HaCaT 1
24345273 10.1021/jm401138v Caco-2 1
24345273 10.1021/jm401138v Huh-7 1
24345273 10.1021/jm401138v Serine/threonine-protein kinase mTOR 1
24345273 10.1021/jm401138v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
24345273 10.1021/jm401138v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
24345273 10.1021/jm401138v Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine