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Compound Detail

CHEMBL561708

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COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561708
Phase Preclinical
Structure Type MOL
InChI Key IMXHGCRIEAKIBU-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

495.5
MW (Da)
2.91
ALogP
10
HBA
1
HBD
123.9
PSA (Ų)
0.58
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 C24H29N7O5
MW 495.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.91

Activity Summary

IC50 9 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.37 8.3233 4.3 3
mTORC1
CHEMBL4296661
 IC50 8.3 8.3 5.0 1
mTORC2
CHEMBL4523999
 IC50 8.3 8.3 5.0 1
LNCaP
CHEMBL612518
 IC50 6.45 6.45 355.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.99 5.99 1026.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.2 5.2 6315.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 4.3 nM 8.37 Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 c... 19645448
Serine/threonine-protein kinase mTOR IC50 = 5.0 nM 8.3 Inhibition of recombinant mTOR assessed as inhibition of S6K T389 phosphorylatio... 20561789
mTORC2 IC50 = 5.0 nM 8.3 Inhibition of mTORC2 (unknown origin) 29211480
mTORC1 IC50 = 5.0 nM 8.3 Inhibition of mTORC1 (unknown origin) 29211480
Serine/threonine-protein kinase mTOR IC50 = 5.0 nM 8.3 Inhibition of recombinant FLAG-tagged mTOR (unknown origin) expressed in HEK293 ... 32966896
LNCaP IC50 = 355.0 nM 6.45 Cytotoxicity against human LNCAP cells after 3 days by MTS assay 19645448
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1026.0 nM 5.99 Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based ... 19645448
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1026.0 nM 5.99 Inhibition of p100alpha 20561789
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6315.0 nM 5.2 Inhibition of PI3Kgamma 19645448

Literature References

PubMed DOI Target Context # Activities
19645448 10.1021/jm900851f Unchecked 5
19645448 10.1021/jm900851f Serine/threonine-protein kinase mTOR 5
19645448 10.1021/jm900851f Mus musculus 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
19645448 10.1021/jm900851f NON-PROTEIN TARGET 2
19645448 10.1021/jm900851f Cyclin-dependent kinase 1/cyclin B1 1
19645448 10.1021/jm900851f Vascular endothelial growth factor receptor 2 1
19645448 10.1021/jm900851f Tyrosine-protein kinase HCK 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
19645448 10.1021/jm900851f Tyrosine-protein kinase Fyn 1
19645448 10.1021/jm900851f Mitogen-activated protein kinase 1 1
19645448 10.1021/jm900851f Casein kinase I isoform gamma-1 1
19645448 10.1021/jm900851f Serine/threonine-protein kinase Chk1 1
19645448 10.1021/jm900851f Cyclin-dependent kinase 2 1
19645448 10.1021/jm900851f Aurora kinase B 1
19645448 10.1021/jm900851f Tyrosine-protein kinase ABL1 1
19645448 10.1021/jm900851f Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
19645448 10.1021/jm900851f ADMET 1
19645448 10.1021/jm900851f LNCaP 1

Data from ChEMBL 36 via Core Engine