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Compound Detail

CHEMBL2381378

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Cc1nc(-c2nc3c(s2)CCOc2cc(-c4cnn(CCO)c4)ccc2-3)n(C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381378
Phase Preclinical
Structure Type MOL
InChI Key FMHBWTDRUBUIMR-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.75
ALogP
9
HBA
1
HBD
90.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O2S
MW 436.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.48

Activity Summary

IC50 4 meas. best 8.15
Ki 1 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 9.74 9.74 0.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.15 8.15 7.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.05 7.05 89.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.41 6.41 390.0 1
PC-3
CHEMBL390
 IC50 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.2 mL.min-1.kg-1 Mus musculus
CL 1.9 mL.min-1.kg-1 Rattus norvegicus

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 Ki = 0.18 nM 9.74 Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 7.0 nM 8.15 Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infe... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 89.0 nM 7.05 Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phospho... 23540645
NON-PROTEIN TARGET IC50 = 390.0 nM 6.41 Cytotoxicity against human MCF7-neo/Her2 cells assessed as growth inhibition aft... 23540645
PC-3 IC50 = 1500.0 nM 5.82 Cytotoxicity against human PC3 cells assessed as growth inhibition after 4 days ... 23540645

Literature References

PubMed DOI Target Context # Activities
23540645 10.1016/j.bmcl.2013.02.102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
23540645 10.1016/j.bmcl.2013.02.102 Mus musculus 1
23540645 10.1016/j.bmcl.2013.02.102 Rattus norvegicus 1
23540645 10.1016/j.bmcl.2013.02.102 No relevant target 1
23540645 10.1016/j.bmcl.2013.02.102 NON-PROTEIN TARGET 1
23540645 10.1016/j.bmcl.2013.02.102 PC-3 1
23540645 10.1016/j.bmcl.2013.02.102 Unchecked 1
23540645 10.1016/j.bmcl.2013.02.102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine