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Compound Detail

CHEMBL4861979

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O=S(=O)(Nc1cc(-c2cnc3[nH]cnc3c2)cnc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861979
Phase Preclinical
Structure Type MOL
InChI Key ZYVPTSVWIYTTDD-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

385.8
MW (Da)
3.47
ALogP
5
HBA
2
HBD
100.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12ClN5O2S
MW 385.84
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.46

Activity Summary

IC50 4 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.8 7.8 16.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.68 7.68 21.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.58 7.58 26.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.55 7.55 28.0 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 = 16.0 nM 7.8 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ... 34237636
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 21.0 nM 7.68 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ... 34237636
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 26.0 nM 7.58 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of A... 34237636
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 28.0 nM 7.55 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ... 34237636

Literature References

PubMed DOI Target Context # Activities
34237636 10.1016/j.ejmech.2021.113661 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
34237636 10.1016/j.ejmech.2021.113661 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34237636 10.1016/j.ejmech.2021.113661 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
34237636 10.1016/j.ejmech.2021.113661 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine