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Compound Detail

CHEMBL5204993

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Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5204993
Phase Preclinical
Structure Type MOL
InChI Key JTFVVDMVICDHIG-KNBMTAEXSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
3.41
ALogP
7
HBA
3
HBD
142.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N6O4
MW 516.60
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.84

Activity Summary

IC50 4 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.68 7.54 2.1 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.7 7.7 20.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.54 7.54 29.0 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 = 2.1 nM 8.68 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 20.0 nM 7.7 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 29.0 nM 7.54 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 397.0 nM 6.4 Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ... 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 2
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

Data from ChEMBL 36 via Core Engine