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Compound Detail

CHEMBL4091680

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Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)n2)nc1C1(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091680
Phase Preclinical
Structure Type MOL
InChI Key OASVVQQPBXNNOH-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.70
ALogP
7
HBA
2
HBD
125.6
PSA (Ų)
0.52
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 C23H21N7O
MW 411.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.53

Activity Summary

IC50 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.22 9.21 0.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.3 7.3 50.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.0 6.0 1000.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.9 5.9 1258.9 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.g-1 Homo sapiens
Fu 0.22 - 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 = 0.6 nM 9.22 Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-P... 28017532
PI3-kinase p110-delta/p85-alpha IC50 = 0.631 nM 9.2 Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-P... 28017532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 50.0 nM 7.3 Inhibition of PI3Kdelta-mediated AKT phosphorylation at ser473 residue in human ... 28017532
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1000.0 nM 6.0 Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) usi... 28017532
PI3-kinase p110-alpha/p85-alpha IC50 = 1258.93 nM 5.9 Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-P... 28017532
PI3K p110 beta/p85 alpha IC50 = 10000.0 nM 5.0 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

Data from ChEMBL 36 via Core Engine