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Compound Detail

CHEMBL4127833

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CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@H](C)C2CC2)C3=O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127833
Phase Preclinical
Structure Type MOL
InChI Key SDQPODDUDFEPDG-SNVBAGLBSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.9
MW (Da)
4.48
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN3O2S
MW 389.91
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.14

Activity Summary

IC50 5 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.9 8.9 1.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 7.4 7.4 39.8 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.3 6.3 501.2 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.6 5.6 2511.9 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 4.8 4.8 15848.9 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 = 1.259 nM 8.9 Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) usi... 29852070
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 39.81 nM 7.4 Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosp... 29852070
PI3-kinase p110-delta/p85-alpha IC50 = 501.19 nM 6.3 Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-P... 29852070
PI3-kinase p110-alpha/p85-alpha IC50 = 2511.89 nM 5.6 Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-P... 29852070
PI3K p110 beta/p85 alpha IC50 = 15848.93 nM 4.8 Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PI... 29852070

Literature References

PubMed DOI Target Context # Activities
29852070 10.1021/acs.jmedchem.8b00447 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
29852070 10.1021/acs.jmedchem.8b00447 No relevant target 2
29852070 10.1021/acs.jmedchem.8b00447 PI3-kinase p110-alpha/p85-alpha 1
29852070 10.1021/acs.jmedchem.8b00447 PI3K p110 beta/p85 alpha 1
29852070 10.1021/acs.jmedchem.8b00447 PI3-kinase p110-delta/p85-alpha 1
29852070 10.1021/acs.jmedchem.8b00447 Hepatocyte 1

Data from ChEMBL 36 via Core Engine