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Compound Detail

CHEMBL2165501

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CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(C(C)(C)O)CC3)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165501
Phase Preclinical
Structure Type MOL
InChI Key RUHKZUQCHSCKRS-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

520.7
MW (Da)
4.41
ALogP
9
HBA
1
HBD
79.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N6O2S
MW 520.70
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.21

Activity Summary

IC50 4 meas. best 8.3
Ki 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.3 7.615 5.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.26 8.26 5.5 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 = 5.0 nM 8.3 Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production fo... 22877085
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 5.3 nM 8.28 Binding affinity to PI3Kdelta after 30 mins by competitive fluorescence polariza... 22626259
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 5.5 nM 8.26 Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by compet... 23867164
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 116.0 nM 6.94 Inhibition of human PI3Kdelta-mediated AKT phosphorylation at S473 in Ri-1 cells... 22626259
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 116.0 nM 6.94 Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphory... 22877085

Literature References

PubMed DOI Target Context # Activities
22626259 10.1021/jm3003747 Unchecked 3
22626259 10.1021/jm3003747 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22877085 10.1021/jm300717c Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22626259 10.1021/jm3003747 Cytochrome P450 3A4 1
22877085 10.1021/jm300717c Unchecked 1
23867164 10.1016/j.bmcl.2013.06.052 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
23867164 10.1016/j.bmcl.2013.06.052 ADMET 1
23867164 10.1016/j.bmcl.2013.06.052 CHO-K1 1

Data from ChEMBL 36 via Core Engine