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Compound Detail

CHEMBL1080610

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N=C(N)c1ccc(NC(=O)CCC(=O)Nc2ccc(C(=N)N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080610
Phase Preclinical
Structure Type MOL
InChI Key RAUHITYDUGZZAZ-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
1.61
ALogP
4
HBA
6
HBD
157.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N6O2
MW 352.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.57

Activity Summary

IC50 4 meas. best 6.36
Kd 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pneumocystis carinii
CHEMBL613064
 IC50 6.36 6.36 442.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.66 5.66 2190.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.05 5.05 9000.0 1
Unchecked
CHEMBL612545
 Kd 4.87 4.87 13500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 442.0 nM 6.36 Antipneumocystis activity against Pneumocystis carinii 19736009
Trypanosoma brucei rhodesiense IC50 = 2190.0 nM 5.66 Antitrypanosomal activity against Multidrug-resistant Trypanosoma brucei rhodesi... 19736009
Trypanosoma brucei brucei IC50 = 9000.0 nM 5.05 Antitrypanosomal activity against pentamidine-sensitive Trypanosoma brucei bruce... 19736009
Unchecked Kd = 13500.0 nM 4.87 Binding affinity to EpsteinBarr virus Transmembrane domain 5 of latent membrane ... 33550183

Literature References

PubMed DOI Target Context # Activities
19736009 10.1016/j.bmcl.2009.08.073 Nucleic Acid 2
33550183 10.1016/j.ejmech.2021.113210 Unchecked 2
19736009 10.1016/j.bmcl.2009.08.073 Trypanosoma brucei brucei 1
19736009 10.1016/j.bmcl.2009.08.073 Trypanosoma brucei rhodesiense 1
19736009 10.1016/j.bmcl.2009.08.073 Pneumocystis carinii 1
19736009 10.1016/j.bmcl.2009.08.073 A549 1
27287367 10.1016/j.bmcl.2016.05.071 Transmembrane protease serine 6 1
33550183 10.1016/j.ejmech.2021.113210 Escherichia coli 1

Data from ChEMBL 36 via Core Engine