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Compound Detail

CHEMBL4437791

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CN1CCN(C(=O)c2cccc(-c3ncnc4ccc(-c5cnc6ccccc6c5)cc34)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437791
Phase Preclinical
Structure Type MOL
InChI Key AOCLEMAZPXBCKF-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.90
ALogP
5
HBA
0
HBD
62.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N5O
MW 459.55
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.25

Activity Summary

IC50 7 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.42 7.365 38.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 6.72 6.72 190.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.2 6.07 633.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.58 5.58 2600.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.28 5.28 5300.0 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 = 38.0 nM 7.42 Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 49.0 nM 7.31 Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 190.0 nM 6.72 Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as reduction in anti-Ig... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 633.0 nM 6.2 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1140.0 nM 5.94 Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reducti... 27563400
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2600.0 nM 5.58 Displacement of [3H]dofetilide from recombinant human ERG transfected in HEK293 ... 27563400
Serine/threonine-protein kinase mTOR IC50 = 5300.0 nM 5.28 Inhibition of human mTOR after 60 mins in presence of [gamma-33P]-ATP by micropl... 27563400

Literature References

PubMed DOI Target Context # Activities
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
27563400 10.1021/acsmedchemlett.6b00119 No relevant target 3
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27563400 10.1021/acsmedchemlett.6b00119 Serine/threonine-protein kinase mTOR 1
27563400 10.1021/acsmedchemlett.6b00119 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27563400 10.1021/acsmedchemlett.6b00119 ADMET 1
27563400 10.1021/acsmedchemlett.6b00119 Unchecked 1

Data from ChEMBL 36 via Core Engine