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Compound Detail

CHEMBL4216255

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O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216255
Phase Preclinical
Structure Type MOL
InChI Key JBCFMJUKWOMHEO-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

461.9
MW (Da)
5.14
ALogP
5
HBA
2
HBD
100.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16ClN5O2S
MW 461.93
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.46

Activity Summary

IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.0 9.0 1.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.91 8.91 1.2 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 8.7 8.7 2.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.58 8.58 2.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.22 8.22 6.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 1.0 nM 9.0 Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha e... 28835805
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.24 nM 8.91 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 6... 37329712
PI3-kinase p110-alpha/p85-alpha IC50 = 2.0 nM 8.7 Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha... 28835805
Serine/threonine-protein kinase mTOR IC50 = 2.65 nM 8.58 Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue... 37329712
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6.0 nM 8.22 Inhibition of recombinant human PI3K p110beta using PIP2/PS as substrate after 1... 28835805
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 17.0 nM 7.77 Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed ... 28835805

Literature References

PubMed DOI Target Context # Activities
28835805 10.1021/acsmedchemlett.7b00222 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28835805 10.1021/acsmedchemlett.7b00222 PI3-kinase p110-alpha/p85-alpha 1
28835805 10.1021/acsmedchemlett.7b00222 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28835805 10.1021/acsmedchemlett.7b00222 PI3-kinase p110-delta/p85-alpha 1
28835805 10.1021/acsmedchemlett.7b00222 NCI-H460 1
28835805 10.1021/acsmedchemlett.7b00222 MCF7 1
28835805 10.1021/acsmedchemlett.7b00222 T47D 1
28835805 10.1021/acsmedchemlett.7b00222 U-87 MG 1
28835805 10.1021/acsmedchemlett.7b00222 KARPAS-422 1
28835805 10.1021/acsmedchemlett.7b00222 Pfeiffer 1
37329712 10.1016/j.ejmech.2023.115543 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
37329712 10.1016/j.ejmech.2023.115543 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine