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Compound Detail

CHEMBL4468088

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COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)c5cccnc5)C4)c3c2)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468088
Phase Preclinical
Structure Type MOL
InChI Key LOBJMCQPMNBKQW-NRFANRHFSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
3.68
ALogP
8
HBA
1
HBD
116.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N7O2
MW 465.52
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.54

Activity Summary

IC50 5 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.15 9.15 0.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.7 8.7 2.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.04 8.04 9.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.92 6.92 119.5 1
SU-DHL-6
CHEMBL4296496
 IC50 6.92 6.92 120.0 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 = 0.7 nM 9.15 Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substra... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2.0 nM 8.7 Inhibition of PI3K gamma (unknown origin) using phosphatidyl inositol as substra... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 9.1 nM 8.04 Inhibition of PI3K beta (unknown origin) using phosphatidyl inositol as substrat... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 119.5 nM 6.92 Inhibition of PI3K alpha (unknown origin) using phosphatidyl inositol as substra... 31434616
SU-DHL-6 IC50 = 120.0 nM 6.92 Antiproliferative activity against human SUDHL6 cells by MTT assay 31434616

Literature References

PubMed DOI Target Context # Activities
31434616 10.1016/j.bmc.2019.07.051 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
31434616 10.1016/j.bmc.2019.07.051 Unchecked 2
31434616 10.1016/j.bmc.2019.07.051 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
31434616 10.1016/j.bmc.2019.07.051 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
31434616 10.1016/j.bmc.2019.07.051 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31434616 10.1016/j.bmc.2019.07.051 SU-DHL-6 1
31434616 10.1016/j.bmc.2019.07.051 Ramos 1
31434616 10.1016/j.bmc.2019.07.051 Raji 1
31434616 10.1016/j.bmc.2019.07.051 HCT-116 1
31434616 10.1016/j.bmc.2019.07.051 MCF7 1

Data from ChEMBL 36 via Core Engine