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Compound Detail

CHEMBL185063

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

Basic Information

ChEMBL ID CHEMBL185063
Phase Preclinical
Structure Type MOL
InChI Key NXMXVZDGJTYBCO-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.00
ALogP
4
HBA
6
HBD
157.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N6O2
MW 366.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

IC50 11 meas. best 9.52
Kd 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pneumocystis carinii
CHEMBL613064
 IC50 9.52 8.8533 0.3 3
Trypanosoma brucei brucei
CHEMBL612851
 IC50 8.05 8.05 9.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 7.02 7.02 96.0 1
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 Kd 5.58 5.58 2600.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.26 4.26 54500.0 1
Escherichia coli
CHEMBL354
 IC50 4.25 4.25 56400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pneumocystis carinii IC50 = 0.3 nM 9.52 inhibitory concentration against Pneumocystis carinii 15357989
Pneumocystis carinii IC50 = 3.0 nM 8.52 Antipneumocystis activity against Pneumocystis carinii 19736009
Pneumocystis carinii IC50 = 3.0 nM 8.52 Antimicrobial activity against Pneumocystis carinii assessed as ATP level detect... -
Trypanosoma brucei brucei IC50 = 9.0 nM 8.05 Antitrypanosomal activity against pentamidine-sensitive Trypanosoma brucei bruce... 19736009
Trypanosoma brucei rhodesiense IC50 = 96.0 nM 7.02 Antitrypanosomal activity against Multidrug-resistant Trypanosoma brucei rhodesi... 19736009
Unchecked IC50 = 600.0 nM 6.22 Inhibition of recombinant EpsteinBarr virus Transmembrane domain 5 of latent mem... 33550183
Unchecked Kd = 2600.0 nM 5.58 Binding affinity to EpsteinBarr virus Transmembrane domain 5 of latent membrane ... 33550183
Glutamate NMDA receptor IC50 = 54500.0 nM 4.26 Displacement of [3H]-ifenprodil from rat cortical membranes NMDA receptor by bet... 26117647
Escherichia coli IC50 = 56400.0 nM 4.25 Antibacterial activity against Escherichia coli FHK12 33550183

Literature References

PubMed DOI Target Context # Activities
33550183 10.1016/j.ejmech.2021.113210 Unchecked 4
26117647 10.1016/j.bmc.2015.06.012 Glutamate NMDA receptor 4
19736009 10.1016/j.bmcl.2009.08.073 Pneumocystis carinii 3
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 ADMET 1
15357989 10.1016/j.bmcl.2004.06.034 Pneumocystis carinii 1
33550183 10.1016/j.ejmech.2021.113210 Escherichia coli 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 Trypanosoma brucei rhodesiense 1
19736009 10.1016/j.bmcl.2009.08.073 Trypanosoma brucei brucei 1
15357989 10.1016/j.bmcl.2004.06.034 A549 1

Data from ChEMBL 36 via Core Engine