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Compound Detail

CHEMBL4068375

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CC(=O)Nc1nccc(-c2cccc(NC(=O)[C@@H](N)Cc3c[nH]cn3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068375
Phase Preclinical
Structure Type MOL
InChI Key AMTXXANFLVTEGG-HNNXBMFYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
1.33
ALogP
6
HBA
4
HBD
138.7
PSA (Ų)
0.52
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 C18H19N7O2
MW 365.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

Kd 6 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Internal ribosome entry site (IRES)
CHEMBL612412
 Kd 5.07 4.764 8600.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Internal ribosome entry site (IRES) Kd = 8600.0 nM 5.07 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 5 degC aft... 28274634
Internal ribosome entry site (IRES) Kd = 11800.0 nM 4.93 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 10 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 15000.0 nM 4.82 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 15 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 19700.0 nM 4.71 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 20 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 50800.0 nM 4.29 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 30 degC af... 28274634

Literature References

PubMed DOI Target Context # Activities
28274634 10.1016/j.bmcl.2017.02.061 Internal ribosome entry site (IRES) 9

Data from ChEMBL 36 via Core Engine