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Compound Detail

CHEMBL2170085

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COc1ncc(Nc2ncc([C@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170085
Phase Preclinical
Structure Type MOL
InChI Key BTHPXDNRFHNRDI-KRWDZBQOSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

571.6
MW (Da)
2.29
ALogP
11
HBA
2
HBD
152.3
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F4N9O3S
MW 571.56
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.45

Activity Summary

Ki 4 meas. best 8.12
IC50 1 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 8.12 8.12 7.6 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 Ki 7.68 7.68 21.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 Ki 7.51 7.51 31.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 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
PI3-kinase p110-delta/p85-alpha Ki = 7.6 nM 8.12 Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed ... 22897589
PI3K p110 beta/p85 alpha Ki = 21.0 nM 7.68 Inhibition of human N-terminal polyHis-tagged PI3K p110beta/p85alpha expressed i... 22897589
PI3-kinase p110-alpha/p85-alpha Ki = 31.0 nM 7.51 Inhibition of human N-terminal polyHis-tagged PI3K p110alpha/p85alpha expressed ... 22897589
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 34.0 nM 7.47 Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculo... 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