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

CHEMBL4104947

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)CCCCCN)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104947
Phase Preclinical
Structure Type MOL
InChI Key RLBJTIWPVCJGPZ-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.56
ALogP
5
HBA
3
HBD
110.0
PSA (Ų)
0.64
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 C18H23N5O2
MW 341.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.19

Activity Summary

Kd 7 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Internal ribosome entry site (IRES)
CHEMBL612412
 Kd 4.97 4.9186 10800.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Internal ribosome entry site (IRES) Kd = 10800.0 nM 4.97 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 5 degC aft... 28274634
Internal ribosome entry site (IRES) Kd = 11100.0 nM 4.96 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 10 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 11400.0 nM 4.94 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 15 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 11400.0 nM 4.94 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 36 degC af... 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 20 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 12000.0 nM 4.92 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 30 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 17100.0 nM 4.77 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) 12

Data from ChEMBL 36 via Core Engine