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Compound Detail

CHEMBL223608

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CN(C)CCCn1c(N)nc2ccc3c(c21)CC(CN(C)C)CO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223608
Phase Preclinical
Structure Type MOL
InChI Key HTUXJUVSTFSWOD-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
1.68
ALogP
6
HBA
1
HBD
59.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H29N5O
MW 331.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.38

Activity Summary

EC50 5 meas. best 5.55
Kd 3 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Internal ribosome entry site (IRES)
CHEMBL612412
 Kd 6.07 5.675 860.0 2
Unchecked
CHEMBL612545
 Kd 6.07 6.07 860.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.55 5.48 2800.0 2
Internal ribosome entry site (IRES)
CHEMBL612412
 EC50 5.47 5.39 3400.0 2
Unchecked
CHEMBL612545
 EC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 860.0 nM 6.07 Binding affinity to HCV 40-mer RNA by MS based binding assay 16279767
Internal ribosome entry site (IRES) Kd = 860.0 nM 6.07 Binding affinity to Hepatitis C virus IRES RNA subdomain 2a by mass spectrometry... 24138284
Hepatitis C virus EC50 = 2800.0 nM 5.55 Antiviral activity against Hepatitis C virus infected in Huh-7 cells assessed as... 24138284
Unchecked EC50 = 3400.0 nM 5.47 Binding affinity to Hepatitis C virus genotype 1b IRES RNA subdomain 2a assessed... 24138284
Internal ribosome entry site (IRES) EC50 = 3400.0 nM 5.47 Binding affinity to HCV IRES subunit IIa in presence of Mg2+ RNA by FRET assay 38784459
Hepatitis C virus EC50 = 3900.0 nM 5.41 Reduction of HCV RNA levels by HCV replicon assay 16279767
Internal ribosome entry site (IRES) EC50 = 4900.0 nM 5.31 Binding affinity to HCV IRES subdomain IIa RNA assessed as reduction in FRET sig... 38784459
Internal ribosome entry site (IRES) Kd = 5200.0 nM 5.28 Binding affinity to HCV IRES subdomain IIa RNA assessed as dissociation constant... 38784459

Literature References

PubMed DOI Target Context # Activities
38784459 10.1039/d3md00696d Internal ribosome entry site (IRES) 3
16279767 10.1021/jm050815o Unchecked 1
16279767 10.1021/jm050815o ADMET 1
16279767 10.1021/jm050815o Hepatitis C virus 1
23602522 10.1016/j.bmc.2013.03.054 Unchecked 1
24138284 10.1021/jm401312n Hepatitis C virus 1
24138284 10.1021/jm401312n Unchecked 1
24138284 10.1021/jm401312n Internal ribosome entry site (IRES) 1

Data from ChEMBL 36 via Core Engine