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Compound Detail

CHEMBL185175

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

Basic Information

ChEMBL ID CHEMBL185175
Phase Preclinical
Structure Type MOL
InChI Key ZZPHAHIOVYSONT-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.39
ALogP
4
HBA
6
HBD
157.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O2
MW 380.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.48

Activity Summary

IC50 10 meas. best 8.7
Kd 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 8.7 8.7 2.0 1
Pneumocystis carinii
CHEMBL613064
 IC50 8.7 8.7 2.0 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 8.52 8.52 3.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.19 6.19 640.0 1
Unchecked
CHEMBL612545
 Kd 5.05 5.05 8900.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 2.0 nM 8.7 inhibitory concentration against Pneumocystis carinii 15357989
Trypanosoma brucei rhodesiense IC50 = 2.0 nM 8.7 Antitrypanosomal activity against Multidrug-resistant Trypanosoma brucei rhodesi... 19736009
Pneumocystis carinii IC50 = 2.0 nM 8.7 Antipneumocystis activity against Pneumocystis carinii 19736009
Pneumocystis carinii IC50 = 2.0 nM 8.7 Antimicrobial activity against Pneumocystis carinii assessed as ATP level detect... -
Trypanosoma brucei brucei IC50 = 3.0 nM 8.52 Antitrypanosomal activity against pentamidine-sensitive Trypanosoma brucei bruce... 19736009
Plasmodium falciparum IC50 = 640.0 nM 6.19 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 b... 17533134
Unchecked Kd = 8900.0 nM 5.05 Binding affinity to EpsteinBarr virus Transmembrane domain 5 of latent membrane ... 33550183
Unchecked IC50 = 42000.0 nM 4.38 Inhibition of recombinant EpsteinBarr virus Transmembrane domain 5 of latent mem... 33550183

Literature References

PubMed DOI Target Context # Activities
26117647 10.1016/j.bmc.2015.06.012 Glutamate NMDA receptor 4
33550183 10.1016/j.ejmech.2021.113210 Unchecked 2
19736009 10.1016/j.bmcl.2009.08.073 Unchecked 2
19736009 10.1016/j.bmcl.2009.08.073 Nucleic Acid 2
- 10.1007/s00044-005-0130-2 Unchecked 2
- 10.1007/s00044-005-0130-2 Pneumocystis carinii 2
33550183 10.1016/j.ejmech.2021.113210 Escherichia coli 1
15357989 10.1016/j.bmcl.2004.06.034 Pneumocystis carinii 1
27287367 10.1016/j.bmcl.2016.05.071 Transmembrane protease serine 6 1
- 10.1007/s00044-005-0130-2 NCI-H460 1
- 10.1007/s00044-005-0130-2 SF-268 1
- 10.1007/s00044-005-0130-2 MCF7 1
- 10.1007/s00044-005-0130-2 DNA 1
19736009 10.1016/j.bmcl.2009.08.073 A549 1
19736009 10.1016/j.bmcl.2009.08.073 Pneumocystis carinii 1
19736009 10.1016/j.bmcl.2009.08.073 Trypanosoma brucei rhodesiense 1
19736009 10.1016/j.bmcl.2009.08.073 Trypanosoma brucei brucei 1
17533134 10.1016/j.bmc.2007.05.034 Plasmodium falciparum 1
15357989 10.1016/j.bmcl.2004.06.034 A549 1

Data from ChEMBL 36 via Core Engine