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Compound Detail

CHEMBL4212775

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O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4212775
Phase Preclinical
Structure Type MOL
InChI Key JNQFWBSHMGXTQX-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

462.9
MW (Da)
4.54
ALogP
6
HBA
2
HBD
113.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15ClN6O2S
MW 462.92
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.17 9.17 0.7 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.15 9.15 0.7 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 9.0 9.0 1.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.93 8.93 1.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.4 8.38 4.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.37 8.37 4.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.15 8.14 7.0 2

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 = 0.67 nM 9.17 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 6... 37329712
PI3-kinase p110-delta/p85-alpha IC50 = 0.7 nM 9.15 Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha e... 28835805
PI3-kinase p110-alpha/p85-alpha IC50 = 1.0 nM 9.0 Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha... 28835805
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1.17 nM 8.93 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 6... 37329712
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4.0 nM 8.4 Inhibition of recombinant human PI3K p110beta using PIP2/PS as substrate after 1... 28835805
Serine/threonine-protein kinase mTOR IC50 = 4.26 nM 8.37 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 = 4.37 nM 8.36 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 60... 37329712
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 7.0 nM 8.15 Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed ... 28835805
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 7.37 nM 8.13 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 6... 37329712

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
37329712 10.1016/j.ejmech.2023.115543 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
37329712 10.1016/j.ejmech.2023.115543 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
37329712 10.1016/j.ejmech.2023.115543 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine