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Compound Detail

CHEMBL4287799

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C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287799
Phase Preclinical
Structure Type MOL
InChI Key SYKBZXMKAPICSO-LLVKDONJSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
1.52
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.81
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 C18H23F2N7O2
MW 407.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

IC50 4 meas. best 6.86
Ki 4 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Ki 8.1 8.06 8.0 2
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 Ki 7.72 7.72 19.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 7.68 7.68 20.8 1
Unchecked
CHEMBL612545
 IC50 6.86 6.845 138.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR Ki = 8.0 nM 8.1 Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h... 33166139
Serine/threonine-protein kinase mTOR Ki = 9.6 nM 8.02 Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to ... 30359003
PI3-kinase p110-alpha/p85-alpha Ki = 19.0 nM 7.72 Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h... 33166139
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 20.8 nM 7.68 Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domai... 30359003
Unchecked IC50 = 138.0 nM 6.86 Inhibition of TORC1 in human A2058 cells assessed as decrease in S6 phosphorylat... 30359003
Unchecked IC50 = 138.0 nM 6.86 Inhibition of mTORC1 in human A2058 cells assessed as reduction in RPS6 phosphor... 33166139
Unchecked IC50 = 147.0 nM 6.83 Inhibition of TORC2 in human A2058 cells assessed as decrease in PKB/Akt phospho... 30359003
Unchecked IC50 = 147.0 nM 6.83 Inhibition of mTOR2 in human A2058 cells assessed as reduction in PKB/Akt phosph... 33166139

Literature References

PubMed DOI Target Context # Activities
33166139 10.1021/acs.jmedchem.0c00620 Unchecked 4
30359003 10.1021/acs.jmedchem.8b01262 Unchecked 3
30359003 10.1021/acs.jmedchem.8b01262 Serine/threonine-protein kinase mTOR 1
30359003 10.1021/acs.jmedchem.8b01262 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
33166139 10.1021/acs.jmedchem.0c00620 PI3-kinase p110-alpha/p85-alpha 1
33166139 10.1021/acs.jmedchem.0c00620 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine