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Compound Detail

CHEMBL2170095

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COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170095
Phase Preclinical
Structure Type MOL
InChI Key XXVQUOSJLYEXMX-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
0.44
ALogP
12
HBA
2
HBD
165.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N10O3S
MW 486.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.57

Activity Summary

Ki 5 meas. best 8.1
IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 8.1 8.1 8.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 Ki 8.0 8.0 10.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 7.8 7.8 16.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 7.8 7.8 16.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 Ki 7.77 7.77 17.0 1
Unchecked
CHEMBL612545
 IC50 7.21 7.21 62.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.94 5.94 1138.0 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 alpha isoform Ki = 8.0 nM 8.1 Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas... -
PI3K p110 beta/p85 alpha Ki = 10.0 nM 8.0 Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed i... 22897589
PI3-kinase p110-delta/p85-alpha Ki = 16.0 nM 7.8 Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed ... 22897589
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 16.0 nM 7.8 Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculo... 22897589
PI3-kinase p110-alpha/p85-alpha Ki = 17.0 nM 7.77 Inhibition of human N-terminal polyHis-tagged PI3K p110alpha/p85alpha expressed ... 22897589
Unchecked IC50 = 62.0 nM 7.21 Inhibition of PI3K-mediated AKT Ser473 phosphorylation in human U87MG cells afte... 22897589
Serine/threonine-protein kinase mTOR IC50 = 1138.0 nM 5.94 In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of... -

Literature References

PubMed DOI Target Context # Activities
22897589 10.1021/jm300846z Unchecked 2
22897589 10.1021/jm300846z Liver microsomes 2
22897589 10.1021/jm300846z Phosphatidylinositol 3-kinase catalytic subunit type 3 1
22897589 10.1021/jm300846z Serine/threonine-protein kinase mTOR 1
22897589 10.1021/jm300846z PI3-kinase p110-delta/p85-alpha 1
22897589 10.1021/jm300846z Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22897589 10.1021/jm300846z PI3K p110 beta/p85 alpha 1
22897589 10.1021/jm300846z PI3-kinase p110-alpha/p85-alpha 1

Data from ChEMBL 36 via Core Engine