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Compound Detail

CHEMBL2323039

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COC(=O)c1ccc(COc2ccccc2CN2CCN(C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323039
Phase Preclinical
Structure Type MOL
InChI Key KSISWIVDFITFKQ-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

573.7
MW (Da)
4.42
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H43N3O5
MW 573.73
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -1.07

Activity Summary

IC50 6 meas. best 7.89
EC50 4 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ebolavirus
CHEMBL4434621
 IC50 7.89 7.4175 13.0 4
Unchecked
CHEMBL612545
 IC50 6.89 6.89 130.0 2
Ebolavirus
CHEMBL4434621
 EC50 6.8 6.595 160.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.02 hr Homo sapiens
T1/2 0.01667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ebolavirus IC50 = 13.0 nM 7.89 Antiviral activity against VSV pseudotyped Ebolavirus expressing M-GFP infected ... 29920098
Ebolavirus IC50 = 20.0 nM 7.7 Antiviral activity against Ebola virus by cell based luciferase reporter gene as... 23526644
Ebolavirus IC50 = 64.0 nM 7.19 Antiviral activity against recombinant VSV pseudotyped Ebolavirus expressing M-G... 29920098
Unchecked IC50 = 130.0 nM 6.89 Inhibition of NPC1/VSV pseudotyped Ebola Viral Glycoprotein protein-protein inte... 34175537
Unchecked IC50 = 130.0 nM 6.89 Antiviral activity against pseudotyped Ebola virus assessed as inhibition of vir... 35872393
Ebolavirus IC50 = 130.0 nM 6.89 Antiviral activity against Ebola virus infected in human HeLa cells assessed as ... 38394369
Ebolavirus EC50 = 160.0 nM 6.8 Antiviral activity against Ebolavirus isolate Makona infected in human HeLa cell... 29920098
Ebolavirus EC50 = 160.0 nM 6.8 Antiviral activity against Ebola virus makona 34175537
Ebolavirus EC50 = 280.0 nM 6.55 Antiviral activity against Ebola virus - Mayinga, Zaire, 1976 infected in human ... 29920098
Ebolavirus EC50 = 590.0 nM 6.23 Antiviral activity against Ebolavirus isolate Kikwit infected in human HeLa cell... 29920098

Literature References

PubMed DOI Target Context # Activities
29920098 10.1021/acs.jmedchem.8b00704 Ebolavirus 5
29920098 10.1021/acs.jmedchem.8b00704 ADMET 2
23526644 10.1021/ml300370k NPC intracellular cholesterol transporter 1 1
23526644 10.1021/ml300370k Lassa virus 1
23526644 10.1021/ml300370k Vesicular stomatitis virus 1
23526644 10.1021/ml300370k Ebolavirus 1
29920098 10.1021/acs.jmedchem.8b00704 No relevant target 1
34175537 10.1016/j.ejmech.2021.113654 Unchecked 1
34175537 10.1016/j.ejmech.2021.113654 Ebolavirus 1
35872393 10.1016/j.ejmech.2022.114608 Unchecked 1
38394369 10.1021/acs.jmedchem.3c01543 Ebolavirus 1

Data from ChEMBL 36 via Core Engine