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Compound Detail

CHEMBL5171421

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C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171421
Phase Preclinical
Structure Type MOL
InChI Key GDDSKZQKRFOXKP-RBZFPXEDSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

553.6
MW (Da)
1.60
ALogP
9
HBA
4
HBD
172.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N7O5S
MW 553.65
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.75

Activity Summary

IC50 5 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 9.1 7.72 0.8 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.0 6.0 991.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.92 5.92 1200.0 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 gamma isoform IC50 = 0.8 nM 9.1 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 33.0 nM 7.48 Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 260.0 nM 6.58 Inhibition of PI3Kgamma in SDF-1alpha stimulated human whole blood assessed as r... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 991.0 nM 6.0 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1200.0 nM 5.92 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 34672584

Literature References

PubMed DOI Target Context # Activities
34672584 10.1021/acs.jmedchem.1c01153 ADMET 3
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 3
34672584 10.1021/acs.jmedchem.1c01153 Unchecked 2
34672584 10.1021/acs.jmedchem.1c01153 Cytochrome P450 3A4 1
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
34672584 10.1021/acs.jmedchem.1c01153 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine