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Compound Detail

CHEMBL3919512

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COCCN(CCOC)C(=O)CCCC#Cc1cccc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(Cc3ccccc3Cl)c(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919512
Phase Preclinical
Structure Type MOL
InChI Key UBLOHCIYTDRGJH-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

735.2
MW (Da)
4.88
ALogP
12
HBA
2
HBD
163.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H39ClN8O5
MW 735.24
Aromatic Rings 6
Heavy Atoms 53
NP-Likeness -1.14

Activity Summary

IC50 10 meas. best 8.96
Ki 2 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 8.96 8.96 1.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.5 8.5 3.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.92 7.92 12.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.62 7.62 24.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.62 7.6067 24.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.62 7.165 24.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 6.9 6.9 125.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 1.1 nM 8.96 Cytotoxicity against in human U937 cells 30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 3.162 nM 8.5 Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 12.0 nM 7.92 Enzyme Inhibition Assay: The PI3K enzymes catalyse the phosphorylation of phosph... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 12.0 nM 7.92 Inhibition of GST-tagged PI3Kdelta in human U937 cells using PIP2 as substrate p... 30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 12.0 nM 7.92 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 24.0 nM 7.62 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 2... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 24.0 nM 7.62 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 2... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 24.0 nM 7.62 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 2 ... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 25.0 nM 7.6 Enzyme Inhibition Assay: The PI3K enzymes catalyse the phosphorylation of phosph... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 25.0 nM 7.6 Inhibition of GST-tagged PI3Kgamma in human U937 cells using PIP2 as substrate p... 30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 125.89 nM 6.9 Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sod... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 193.0 nM 6.71 Enzyme Inhibition Assay: The PI3K enzymes catalyse the phosphorylation of phosph... -

Literature References

PubMed DOI Target Context # Activities
30582813 10.1021/acs.jmedchem.8b01298 Mus musculus 4
30582813 10.1021/acs.jmedchem.8b01298 Unchecked 2
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30582813 10.1021/acs.jmedchem.8b01298 U-937 1

Data from ChEMBL 36 via Core Engine