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Compound Detail

CHEMBL4092747

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

Basic Information

ChEMBL ID CHEMBL4092747
Phase Preclinical
Structure Type MOL
InChI Key GJKJCLQZFIHZGS-KRWDZBQOSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
1.00
ALogP
7
HBA
5
HBD
165.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N7O3
MW 427.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.05

Activity Summary

Kd 6 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Internal ribosome entry site (IRES)
CHEMBL612412
 Kd 5.03 4.755 9400.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Internal ribosome entry site (IRES) Kd = 9400.0 nM 5.03 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 5 degC aft... 28274634
Internal ribosome entry site (IRES) Kd = 11600.0 nM 4.94 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 10 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 14200.0 nM 4.85 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 15 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 16800.0 nM 4.78 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 20 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 27700.0 nM 4.56 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 30 degC af... 28274634
Internal ribosome entry site (IRES) Kd = 42600.0 nM 4.37 Binding affinity to HCV 5'-Alexa488-labeled IRES domain 3 loop RNA at 36 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