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Compound Detail

CHEMBL4476303

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

Basic Information

ChEMBL ID CHEMBL4476303
Phase Preclinical
Structure Type MOL
InChI Key FVDASCLSJSGZPE-IBGZPJMESA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
2.54
ALogP
8
HBA
1
HBD
107.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7O2
MW 445.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.58

Activity Summary

IC50 5 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.89 8.89 1.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.66 7.66 21.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.82 6.82 150.1 1
SU-DHL-6
CHEMBL4296496
 IC50 6.8 6.8 160.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.6 6.6 250.4 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 = 1.3 nM 8.89 Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substra... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 21.8 nM 7.66 Inhibition of PI3K alpha (unknown origin) using phosphatidyl inositol as substra... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 150.1 nM 6.82 Inhibition of PI3K beta (unknown origin) using phosphatidyl inositol as substrat... 31434616
SU-DHL-6 IC50 = 160.0 nM 6.8 Antiproliferative activity against human SUDHL6 cells by MTT assay 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 250.4 nM 6.6 Inhibition of PI3K gamma (unknown origin) using phosphatidyl inositol as substra... 31434616

Literature References

PubMed DOI Target Context # Activities
31434616 10.1016/j.bmc.2019.07.051 Unchecked 3
31434616 10.1016/j.bmc.2019.07.051 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
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