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Compound Detail

CHEMBL4072500

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CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072500
Phase Preclinical
Structure Type MOL
InChI Key GMLLOWVABPADNX-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
1.45
ALogP
10
HBA
1
HBD
137.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N9O2S
MW 465.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.72

Activity Summary

IC50 6 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.1 9.1 0.8 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.05 7.05 90.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.4 6.4 398.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.2 6.2 631.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.6 5.6 2511.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 191.0 mL.min-1.g-1 Homo sapiens
Fu 0.078 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 0.7943 nM 9.1 Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-P... 28017532
PI3-kinase p110-delta/p85-alpha IC50 = 0.8 nM 9.1 Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-P... 28017532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 90.0 nM 7.05 Inhibition of PI3Kdelta-mediated AKT phosphorylation at ser473 residue in human ... 28017532
PI3-kinase p110-alpha/p85-alpha IC50 = 398.11 nM 6.4 Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-P... 28017532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 630.96 nM 6.2 Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) usi... 28017532
PI3K p110 beta/p85 alpha IC50 = 2511.89 nM 5.6 Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PI... 28017532

Literature References

PubMed DOI Target Context # Activities
28017532 10.1016/j.bmcl.2016.11.004 ADMET 3
28017532 10.1016/j.bmcl.2016.11.004 PI3-kinase p110-delta/p85-alpha 2
28017532 10.1016/j.bmcl.2016.11.004 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
28017532 10.1016/j.bmcl.2016.11.004 No relevant target 2
28017532 10.1016/j.bmcl.2016.11.004 PI3-kinase p110-alpha/p85-alpha 1
28017532 10.1016/j.bmcl.2016.11.004 PI3K p110 beta/p85 alpha 1
28017532 10.1016/j.bmcl.2016.11.004 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28017532 10.1016/j.bmcl.2016.11.004 Plasma 1
28017532 10.1016/j.bmcl.2016.11.004 Liver 1
28017532 10.1016/j.bmcl.2016.11.004 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28017532 10.1016/j.bmcl.2016.11.004 Unchecked 1

Data from ChEMBL 36 via Core Engine