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Compound Detail

CHEMBL22866

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N=C(N)c1ccc(NCCCCCNc2ccc(C(=N)N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22866
Phase Preclinical
Structure Type MOL
InChI Key VSJMHEKEUIXCLJ-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
2.95
ALogP
4
HBA
6
HBD
123.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N6
MW 338.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 4.51
Kd 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.14 5.14 7300.0 1
Unchecked
CHEMBL612545
 IC50 4.51 4.51 31200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 7300.0 nM 5.14 Binding affinity to EpsteinBarr virus Transmembrane domain 5 of latent membrane ... 33550183
Unchecked IC50 = 31200.0 nM 4.51 Inhibition of recombinant EpsteinBarr virus Transmembrane domain 5 of latent mem... 33550183

Literature References

PubMed DOI Target Context # Activities
1738139 10.1021/jm00081a003 Nucleic Acid 4
33550183 10.1016/j.ejmech.2021.113210 Unchecked 2
1738139 10.1021/jm00081a003 Calf thymus DNA 1
9435905 10.1021/jm970488n Leishmania amazonensis 1
33550183 10.1016/j.ejmech.2021.113210 Escherichia coli 1

Data from ChEMBL 36 via Core Engine