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Compound Detail

CHEMBL5191432

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Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C(F)(F)F)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191432
Phase Preclinical
Structure Type MOL
InChI Key NHOGIGRHHZKFTF-HNNXBMFYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

636.7
MW (Da)
3.97
ALogP
9
HBA
2
HBD
133.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F3N6O5S2
MW 636.68
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.32

Activity Summary

IC50 4 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.22 9.22 0.6 1
Unchecked
CHEMBL612545
 IC50 8.96 8.96 1.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.17 7.17 67.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.4 6.4 395.0 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 delta isoform IC50 = 0.6 nM 9.22 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Unchecked IC50 = 1.1 nM 8.96 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 67.0 nM 7.17 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 395.0 nM 6.4 Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)... -

Literature References

PubMed DOI Target Context # Activities
35569689 10.1016/j.bmcl.2022.128786 No relevant target 2

Data from ChEMBL 36 via Core Engine