Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4467868

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4467868
Phase Preclinical
Structure Type MOL
InChI Key YXQKRIGXEJURFS-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
3.63
ALogP
7
HBA
0
HBD
95.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N6O2
MW 464.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.40

Activity Summary

IC50 9 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.57 7.5 27.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 7.06 7.06 87.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.55 6.18 283.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.72 5.65 1910.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.04 5.04 9200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.96 4.96 11000.0 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 = 27.0 nM 7.57 Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 37.0 nM 7.43 Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 87.0 nM 7.06 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 = 283.0 nM 6.55 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1560.0 nM 5.81 Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reducti... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1910.0 nM 5.72 Inhibition of human PI3Kbeta expressed in rat-1 fibroblasts assessed as reductio... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2630.0 nM 5.58 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 9200.0 nM 5.04 Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation ... 27563400
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11000.0 nM 4.96 Displacement of [3H]dofetilide from recombinant human ERG transfected in HEK293 ... 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 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27563400 10.1021/acsmedchemlett.6b00119 ADMET 1

Data from ChEMBL 36 via Core Engine