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Compound Detail

CHEMBL4475622

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COc1ccc(-c2ncnc3ccc(-c4cnc5ccccc5c4)cc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475622
Phase Preclinical
Structure Type MOL
InChI Key FCCLVMAOXQVMPJ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
5.53
ALogP
5
HBA
0
HBD
57.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19N3O2
MW 393.45
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 5 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.21 7.21 61.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.02 7.02 95.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.75 5.75 1800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.72 5.72 1900.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.58 5.58 2600.0 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 delta isoform IC50 = 61.0 nM 7.21 Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 95.0 nM 7.02 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 27563400
Serine/threonine-protein kinase mTOR IC50 = 1800.0 nM 5.75 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 = 1900.0 nM 5.72 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2600.0 nM 5.58 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