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Compound Detail

CHEMBL1520346

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CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1520346
Phase Preclinical
Structure Type MOL
InChI Key KZFUMWVJJNDGAU-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
4.19
ALogP
5
HBA
0
HBD
51.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2
MW 347.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.84

Activity Summary

IC50 7 meas. best 6.4
EC50 2 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.73 6.73 185.0 1
BJ
CHEMBL614358
 EC50 6.46 6.46 345.0 1
Semliki Forest virus
CHEMBL613724
 IC50 6.4 6.4 400.0 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 5.94 5.845 1141.0 2
Beta Lactamase
CHEMBL1293246
 IC50 5.59 5.59 2560.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.47 5.47 3383.0 1
Chikungunya virus
CHEMBL4296563
 IC50 5.19 5.19 6400.0 1
CHO
CHEMBL613853
 IC50 4.53 4.53 29362.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 185.0 nM 6.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 345.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Semliki Forest virus IC50 = 400.0 nM 6.4 Antiviral activity against SFV 27484512
Orexin/Hypocretin receptor type 1 IC50 = 1141.0 nM 5.94 PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based... -
Orexin/Hypocretin receptor type 1 IC50 = 1770.0 nM 5.75 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Beta Lactamase IC50 = 2560.0 nM 5.59 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Toll-like receptor 9 IC50 = 3383.0 nM 5.47 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Chikungunya virus IC50 = 6400.0 nM 5.19 Antiviral activity against CHIKV virus by CHIKV-Rluc assay 27484512
CHO IC50 = 29362.0 nM 4.53 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -

Literature References

PubMed DOI Target Context # Activities
31404864 10.1016/j.ejmech.2019.111587 HepG2 1
38283214 10.1039/d3md00511a HeLa 1
27484512 10.1016/j.ejmech.2016.07.056 Semliki Forest virus 1
27484512 10.1016/j.ejmech.2016.07.056 Chikungunya virus 1
34715585 10.1016/j.ejmech.2021.113921 K562 1
34715585 10.1016/j.ejmech.2021.113921 SK-OV-3 1
34715585 10.1016/j.ejmech.2021.113921 PANC-1 1
34715585 10.1016/j.ejmech.2021.113921 Unchecked 1
31404864 10.1016/j.ejmech.2019.111587 MCF7 1
31404864 10.1016/j.ejmech.2019.111587 K562 1
31404864 10.1016/j.ejmech.2019.111587 SN12C 1
18363348 10.1021/jm701302v Luciferin 4-monooxygenase 1
31404864 10.1016/j.ejmech.2019.111587 WiDr 1
31404864 10.1016/j.ejmech.2019.111587 T-24 1
31404864 10.1016/j.ejmech.2019.111587 PANC-1 1
31404864 10.1016/j.ejmech.2019.111587 BXPC-3 1
31404864 10.1016/j.ejmech.2019.111587 OVCAR-8 1
31404864 10.1016/j.ejmech.2019.111587 SK-OV-3 1
31404864 10.1016/j.ejmech.2019.111587 SNU1 1
31404864 10.1016/j.ejmech.2019.111587 Unchecked 1

Data from ChEMBL 36 via Core Engine