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Compound Detail

CHEMBL2071338

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Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccc(-n2cccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2071338
Phase Preclinical
Structure Type MOL
InChI Key CKUSCWLPGIBNJZ-HNNXBMFYSA-N
6
Targets
11
Activities
2
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
2.79
ALogP
6
HBA
2
HBD
106.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N6O2S
MW 396.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.36

Activity Summary

IC50 7 meas. best 6.89
Ki 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 8.3 8.3 5.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.89 6.89 130.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 6.66 6.66 220.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.5 6.32 320.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 6.28 6.28 530.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.21 6.21 620.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 6.04 6.04 920.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 5.7 5.7 2000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.68 5.68 2100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1625.57 ng.hr.mL-1 Rattus norvegicus
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 280.0 nM Rattus norvegicus
F 21.0 % Rattus norvegicus
T1/2 0.7 hr Rattus norvegicus
Tmax 4.0 hr 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 = 5.0 nM 8.3 Inhibition of recombinant GST-tagged PI3K p110alpha using [32P]ATP after 60 mins... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 130.0 nM 6.89 Inhibition of N-terminal myristoylated P110alpha (unknown origin)-mediated AKT p... 23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 220.0 nM 6.66 Inhibition of recombinant GST-tagged PI3K p110delta using [32P]ATP after 60 mins... 22863202
NON-PROTEIN TARGET IC50 = 320.0 nM 6.5 Antiinflammatory activity in human B cells assessed as inhibition of mitogen-ind... 22863202
NON-PROTEIN TARGET IC50 = 370.0 nM 6.43 Antiinflammatory activity in mouse B cells assessed as inhibition of mitogen-ind... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 530.0 nM 6.28 Inhibition of recombinant GST-tagged PI3K p110gamma using [32P]ATP after 60 mins... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 620.0 nM 6.21 Inhibition of N-terminal myristoylated P110delta (unknown origin)-mediated AKT p... 23726034
Phosphatidylinositol 4-kinase beta IC50 = 920.0 nM 6.04 Inhibition of PI4Kbeta 22863202
NON-PROTEIN TARGET IC50 = 930.0 nM 6.03 Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP-in... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 2000.0 nM 5.7 Inhibition of recombinant GST-tagged PI3K p110beta using [32P]ATP after 60 mins ... 22863202
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2100.0 nM 5.68 Inhibition of N-terminal myristoylated P110beta (unknown origin)-mediated AKT ph... 23726034

Literature References

PubMed DOI Target Context # Activities
22863202 10.1016/j.bmcl.2012.07.042 Rattus norvegicus 7
22863202 10.1016/j.bmcl.2012.07.042 NON-PROTEIN TARGET 3
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
22863202 10.1016/j.bmcl.2012.07.042 Serine/threonine-protein kinase mTOR 1
22863202 10.1016/j.bmcl.2012.07.042 DNA-dependent protein kinase catalytic subunit 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
22863202 10.1016/j.bmcl.2012.07.042 Phosphatidylinositol 4-kinase beta 1
23726034 10.1016/j.bmcl.2013.05.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
23726034 10.1016/j.bmcl.2013.05.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
23726034 10.1016/j.bmcl.2013.05.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine