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Compound Detail

CHEMBL1213083

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COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213083
Phase Preclinical
Structure Type MOL
InChI Key UMMYTDJYDSTEMB-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
4.01
ALogP
8
HBA
1
HBD
98.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H15ClN6O2S
MW 450.91
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

IC50 10 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.75 6.75 180.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.69 5.0767 2030.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.96 4.96 11000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of PI3Kdelta/AKT pathway in M-CSF stimulated human THP-1 cells assess... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 180.0 nM 6.75 Inhibition of p110delta 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 180.0 nM 6.75 Inhibition of PI3Kdelta in presence of 10 uM ATP 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 180.0 nM 6.75 Inhibition of PI3Kdelta (unknown origin) 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2030.0 nM 5.69 Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence in... 25050878
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 11000.0 nM 4.96 Inhibition of p110beta 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 11000.0 nM 4.96 Inhibition of PI3Kbeta in presence of 10 uM ATP 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 17000.0 nM 4.77 Inhibition of p110gamma 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 17000.0 nM 4.77 Inhibition of PI3Kgamma in presence of 10 uM ATP 22924688

Literature References

PubMed DOI Target Context # Activities
22924688 10.1021/jm300847w Unchecked 3
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
25050878 10.1016/j.ejmech.2014.07.056 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Unchecked 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine