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Compound Detail

CHEMBL1081708

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

Basic Information

ChEMBL ID CHEMBL1081708
Phase Preclinical
Structure Type MOL
InChI Key UFNXBGFZMKNXHA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.78
ALogP
4
HBA
6
HBD
157.9
PSA (Ų)
0.21
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 C21H26N6O2
MW 394.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 8.7 8.7 2.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 8.7 8.7 2.0 1
Pneumocystis carinii
CHEMBL613064
 IC50 5.62 5.62 2370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 2.0 nM 8.7 Antitrypanosomal activity against pentamidine-sensitive Trypanosoma brucei bruce... 19736009
Trypanosoma brucei rhodesiense IC50 = 2.0 nM 8.7 Antitrypanosomal activity against Multidrug-resistant Trypanosoma brucei rhodesi... 19736009
Pneumocystis carinii IC50 = 2370.0 nM 5.62 Antipneumocystis activity against Pneumocystis carinii 19736009

Literature References

PubMed DOI Target Context # Activities
26117647 10.1016/j.bmc.2015.06.012 Glutamate NMDA receptor 4
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
19736009 10.1016/j.bmcl.2009.08.073 Unchecked 1
19736009 10.1016/j.bmcl.2009.08.073 Nucleic Acid 1
27287367 10.1016/j.bmcl.2016.05.071 Transmembrane protease serine 6 1

Data from ChEMBL 36 via Core Engine