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Compound Detail

CHEMBL4094734

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Cc1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc(O)c5)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094734
Phase Preclinical
Structure Type MOL
InChI Key KUTQFPSYTQSXBJ-CVDCTZTESA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

517.7
MW (Da)
3.81
ALogP
10
HBA
1
HBD
92.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N7O2S
MW 517.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.46

Activity Summary

IC50 4 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.1 9.1 0.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.0 7.0 100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.9 6.9 125.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.3 6.3 501.2 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 = 0.7943 nM 9.1 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 100.0 nM 7.0 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 125.89 nM 6.9 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 501.19 nM 6.3 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 28128944

Literature References

PubMed DOI Target Context # Activities
28128944 10.1021/acs.jmedchem.6b01801 Unchecked 3
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine