Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4290128

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290128
Phase Preclinical
Structure Type MOL
InChI Key PUBXMMWSRUCMJH-VXGBXAGGSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
1.90
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.79
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 C19H25F2N7O2
MW 421.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.63

Activity Summary

IC50 4 meas. best 6.58
Ki 4 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Ki 7.9 7.875 12.6 2
Unchecked
CHEMBL612545
 IC50 6.58 6.4725 261.0 4
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 Ki 6.33 6.33 469.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 6.2 6.2 633.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR Ki = 12.6 nM 7.9 Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to ... 30359003
Serine/threonine-protein kinase mTOR Ki = 14.0 nM 7.85 Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h... 33166139
Unchecked IC50 = 261.0 nM 6.58 Inhibition of mTORC1 in human A2058 cells assessed as reduction in RPS6 phosphor... 33166139
Unchecked IC50 = 310.0 nM 6.51 Inhibition of TORC1 in human A2058 cells assessed as decrease in S6 phosphorylat... 30359003
Unchecked IC50 = 364.0 nM 6.44 Inhibition of TORC2 in human A2058 cells assessed as decrease in PKB/Akt phospho... 30359003
Unchecked IC50 = 436.0 nM 6.36 Inhibition of mTOR2 in human A2058 cells assessed as reduction in PKB/Akt phosph... 33166139
PI3-kinase p110-alpha/p85-alpha Ki = 469.0 nM 6.33 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 = 633.0 nM 6.2 Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domai... 30359003

Literature References

PubMed DOI Target Context # Activities
30359003 10.1021/acs.jmedchem.8b01262 Unchecked 3
33166139 10.1021/acs.jmedchem.0c00620 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