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Compound Detail

CHEMBL2170093

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Cc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170093
Phase Preclinical
Structure Type MOL
InChI Key NRNPLKNQEHSDHU-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
1.35
ALogP
10
HBA
2
HBD
143.1
PSA (Ų)
0.54
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 C21H27N9O2S
MW 469.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.78

Activity Summary

Ki 4 meas. best 7.7
IC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3K p110 beta/p85 alpha
CHEMBL3038510
 Ki 7.7 7.7 20.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 7.52 7.52 30.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 7.51 7.51 31.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 Ki 7.47 7.47 34.0 1
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3K p110 beta/p85 alpha Ki = 20.0 nM 7.7 Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed i... 22897589
PI3-kinase p110-delta/p85-alpha Ki = 30.0 nM 7.52 Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed ... 22897589
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 31.0 nM 7.51 Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculo... 22897589
PI3-kinase p110-alpha/p85-alpha Ki = 34.0 nM 7.47 Inhibition of human N-terminal polyHis-tagged PI3K p110alpha/p85alpha expressed ... 22897589
Unchecked IC50 = 44.0 nM 7.36 Inhibition of PI3K-mediated AKT Ser473 phosphorylation in human U87MG cells afte... 22897589

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