Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4097244

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)Nc1nccc(-c2cccc(NC(=O)[C@@H](N)CCCCN)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097244
Phase Preclinical
Structure Type MOL
InChI Key RTYYKMMXRXDUDT-HNNXBMFYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
1.50
ALogP
6
HBA
4
HBD
136.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N6O2
MW 356.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.81

Activity Summary

Kd 8 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Internal ribosome entry site (IRES)
CHEMBL612412
 Kd 5.5 5.2886 3200.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Internal ribosome entry site (IRES) Kd = 3200.0 nM 5.5 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 5 degC aft... 28274634
Internal ribosome entry site (IRES) Kd = 3400.0 nM 5.47 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 10 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 3800.0 nM 5.42 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 15 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 4300.0 nM 5.37 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 20 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 6200.0 nM 5.21 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 30 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 8600.0 nM 5.07 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 36 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 10500.0 nM 4.98 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 20 degC af... 28274634

Literature References

PubMed DOI Target Context # Activities
28274634 10.1016/j.bmcl.2017.02.061 Internal ribosome entry site (IRES) 14

Data from ChEMBL 36 via Core Engine