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Compound Detail

CHEMBL4454454

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COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454454
Phase Preclinical
Structure Type MOL
InChI Key DZQVHAFGMMDEPH-FQEVSTJZSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
2.69
ALogP
7
HBA
0
HBD
74.7
PSA (Ų)
0.61
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 C25H30N6O2
MW 446.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.62

Activity Summary

IC50 9 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.19 7.175 64.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 7.07 7.07 86.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.4 6.07 399.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.82 5.82 1500.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.69 5.51 2040.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.35 5.35 4500.0 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 = 64.0 nM 7.19 Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 70.0 nM 7.16 Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 86.0 nM 7.07 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 = 399.0 nM 6.4 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 27563400
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1500.0 nM 5.82 Displacement of [3H]dofetilide from recombinant human ERG transfected in HEK293 ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1820.0 nM 5.74 Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reducti... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2040.0 nM 5.69 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 4500.0 nM 5.35 Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4620.0 nM 5.33 Inhibition of human PI3Kbeta expressed in rat-1 fibroblasts assessed as reductio... 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