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Compound Detail

CHEMBL583194

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c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL583194
Phase Preclinical
Structure Type MOL
InChI Key FPEIJQLXFHKLJV-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
4.04
ALogP
8
HBA
1
HBD
88.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N8O
MW 494.60
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.82

Activity Summary

IC50 9 meas. best 8.05
EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 8.05 8.05 9.0 4
Aurora kinase B
CHEMBL2185
 IC50 6.6 6.6 250.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.71 5.71 1962.0 1
Zika virus
CHEMBL4296612
 EC50 5.64 5.64 2280.0 1
Zika virus
CHEMBL4296612
 IC50 5.64 5.64 2300.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.03 5.03 9430.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 9.0 nM 8.05 Inhibition of human mTOR by DELFIA assay 19848404
Serine/threonine-protein kinase mTOR IC50 = 9.0 nM 8.05 Inhibition of mTOR (unknown origin) 28235701
Serine/threonine-protein kinase mTOR IC50 = 9.0 nM 8.05 Inhibition of mTOR (unknown origin) 33539089
Serine/threonine-protein kinase mTOR IC50 = 9.0 nM 8.05 Inhibition of recombinant FLAG-tagged mTOR (unknown origin) expressed in HEK293 ... 32966896
Aurora kinase B IC50 = 250.0 nM 6.6 Inhibition of aurora B kinase (unknown origin) 33539089
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1962.0 nM 5.71 Inhibition of PI3Kalpha by fluorescent immunoassay 19848404
Zika virus EC50 = 2280.0 nM 5.64 Antiviral activity against ZIKV 33539089
Zika virus IC50 = 2300.0 nM 5.64 Antiviral activity against ZIKV 33539089
SARS-CoV-2 IC50 = 9430.0 nM 5.03 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 9430.0 nM 5.03 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -

Literature References

PubMed DOI Target Context # Activities
19848404 10.1021/jm9012642 Serine/threonine-protein kinase mTOR 11
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33539089 10.1021/acs.jmedchem.0c01467 Zika virus 2
19848404 10.1021/jm9012642 Serine/threonine-protein kinase 26 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
19848404 10.1021/jm9012642 Serine/threonine-protein kinase Sgk3 1
19848404 10.1021/jm9012642 Serine/threonine-protein kinase PAK 5 1
19848404 10.1021/jm9012642 BDNF/NT-3 growth factors receptor 1
19848404 10.1021/jm9012642 Angiopoietin-1 receptor 1
19848404 10.1021/jm9012642 Fibroblast growth factor receptor 1 1
19848404 10.1021/jm9012642 Tyrosine-protein kinase CSK 1
19848404 10.1021/jm9012642 Serine/threonine-protein kinase PAK 2 1
19848404 10.1021/jm9012642 Unchecked 1
19848404 10.1021/jm9012642 Tyrosine-protein kinase JAK2 1
19848404 10.1021/jm9012642 Serine/threonine-protein kinase 25 1
19848404 10.1021/jm9012642 Dual specificity protein kinase CLK1 1
19848404 10.1021/jm9012642 Protein kinase C eta type 1

Data from ChEMBL 36 via Core Engine