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Compound Detail

CHEMBL1921986

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Cc1c(CN2CCN(C(=O)[C@@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1921986
Phase Preclinical
Structure Type MOL
InChI Key YOVVNQKCSKSHKT-OAHLLOKOSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
0.90
ALogP
11
HBA
2
HBD
133.8
PSA (Ų)
0.52
QED
1
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 C23H30N8O3S
MW 498.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.49

Activity Summary

IC50 15 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.32 8.2267 4.8 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.17 7.8333 6.7 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.15 7.9867 7.0 3
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.77 7.77 17.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.57 7.3267 27.0 3
PC-3
CHEMBL390
 IC50 6.53 6.53 295.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.45 6.45 356.0 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 alpha isoform IC50 = 4.8 nM 8.32 Inhibition of PI3K p110alpha (unknown origin) 25387153
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 5.0 nM 8.3 Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression sys... 34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6.7 nM 8.17 Inhibition of PI3K p110gamma (unknown origin) 25387153
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 7.0 nM 8.15 Inhibition of PI3Kdelta (unknown origin) expressed in baculovirus expression sys... 34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 8.7 nM 8.06 Inhibition of PI3K subunit p110alpha assessed as formation of phosphatidylinosit... 21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 11.0 nM 7.96 Inhibition of PI3K subunit p110delta assessed as formation of phosphatidylinosit... 21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 14.0 nM 7.85 Inhibition of PI3K p110delta (unknown origin) 25387153
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 14.0 nM 7.85 Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression sys... 34894440
Serine/threonine-protein kinase mTOR IC50 = 17.0 nM 7.77 Inhibition of mTOR (unknown origin) 25387153
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 27.0 nM 7.57 Inhibition of PI3K p110beta (unknown origin) 25387153
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 27.0 nM 7.57 Inhibition of PI3Kbeta (unknown origin) expressed in baculovirus expression syst... 34894440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 33.0 nM 7.48 Inhibition of PI3K subunit p110gamma assessed as formation of phosphatidylinosit... 21981714
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 145.0 nM 6.84 Inhibition of PI3K subunit p110beta assessed as formation of phosphatidylinositi... 21981714
PC-3 IC50 = 295.0 nM 6.53 Antiproliferative activity against human PC3 cells after overnight incubation by... 21981714
NON-PROTEIN TARGET IC50 = 356.0 nM 6.45 Antiproliferative activity against human MCF7.1 cells expressing HER2 gene after... 21981714

Literature References

PubMed DOI Target Context # Activities
21981714 10.1021/jm2009327 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21981714 10.1021/jm2009327 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21981714 10.1021/jm2009327 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
21981714 10.1021/jm2009327 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
21981714 10.1021/jm2009327 PC-3 1
21981714 10.1021/jm2009327 NON-PROTEIN TARGET 1
25387153 10.1021/jm501026z Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
25387153 10.1021/jm501026z Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
25387153 10.1021/jm501026z Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25387153 10.1021/jm501026z Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
25387153 10.1021/jm501026z Serine/threonine-protein kinase mTOR 1
34894440 10.1016/j.ejmech.2021.114039 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34894440 10.1016/j.ejmech.2021.114039 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
34894440 10.1016/j.ejmech.2021.114039 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
34894440 10.1016/j.ejmech.2021.114039 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine