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Compound Detail

CHEMBL4521863

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c1ccc(-c2ncnc3ccc(-c4cnc5ccccc5c4)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521863
Phase Preclinical
Structure Type MOL
InChI Key TUVDBYMABYAKCP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
5.51
ALogP
3
HBA
0
HBD
38.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15N3
MW 333.39
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

IC50 5 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.05 7.05 90.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.5 6.5 320.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.18 6.18 660.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.5 5.5 3200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.25 5.25 5600.0 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 = 90.0 nM 7.05 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 320.0 nM 6.5 Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ... 27563400
Serine/threonine-protein kinase mTOR IC50 = 660.0 nM 6.18 Inhibition of human mTOR after 60 mins in presence of [gamma-33P]-ATP by micropl... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3200.0 nM 5.5 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5600.0 nM 5.25 Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation ... 27563400

Literature References

PubMed DOI Target Context # Activities
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27563400 10.1021/acsmedchemlett.6b00119 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine