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Compound Detail

CHEMBL4561242

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COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H](C)N4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4561242
Phase Preclinical
Structure Type MOL
InChI Key DHKNWWNHNHJFPH-IBGZPJMESA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

563.7
MW (Da)
3.43
ALogP
9
HBA
2
HBD
119.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H41N3O7S
MW 563.72
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.69

Activity Summary

IC50 7 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 8.8 8.8 1.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.3 7.7 5.0 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.6 7.6 25.1 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.1 5.1 7943.3 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.0 5.0 10000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 1.585 nM 8.8 Inhibition of VPS34 in human HL60 cell extract measured after 2 hrs by kinobeads... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 5.012 nM 8.3 Inhibition of PI3Kdelta in human HL60 cell extract measured after 2 hrs by kinob... 31855425
PI3-kinase p110-delta/p85-alpha IC50 = 25.12 nM 7.6 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 79.43 nM 7.1 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 31855425
PI3K p110 beta/p85 alpha IC50 = 7943.28 nM 5.1 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 31855425
PI3-kinase p110-alpha/p85-alpha IC50 = 10000.0 nM 5.0 Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 10000.0 nM 5.0 Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... 31855425

Literature References

PubMed DOI Target Context # Activities
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-delta/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-alpha/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3K p110 beta/p85 alpha 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 3-kinase catalytic subunit type 3 1

Data from ChEMBL 36 via Core Engine