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Compound Detail

CHEMBL9391

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N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9391
Phase Preclinical
Structure Type MOL
InChI Key WJNRZBYMLSZXDJ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.76
ALogP
4
HBA
6
HBD
157.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N6O2
MW 400.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.64

Activity Summary

IC50 9 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 7.92 7.92 12.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 7.54 7.2867 28.5 3
Plasmodium falciparum
CHEMBL364
 IC50 6.16 6.16 697.0 1
Pneumocystis carinii
CHEMBL613064
 IC50 5.92 5.92 1200.0 2
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.43 4.4 36700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 12.0 nM 7.92 In vitro inhibitory concentration against mouse infected with Trypanosoma brucei... 12620080
Trypanosoma brucei IC50 = 28.5 nM 7.54 In vitro inhibitory concentration against mouse infected with Trypanosoma brucei... 12620080
Trypanosoma brucei IC50 = 70.0 nM 7.16 In vitro inhibitory concentration against mice infected with Trypanosoma brucei ... 12620080
Trypanosoma brucei IC50 = 70.0 nM 7.16 In vitro inhibitory concentration against mice infected with Trypanosoma brucei ... 12620080
Plasmodium falciparum IC50 = 697.0 nM 6.16 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 b... 17533134
Pneumocystis carinii IC50 = 1200.0 nM 5.92 inhibitory concentration against Pneumocystis carinii 15357989
Pneumocystis carinii IC50 = 1200.0 nM 5.92 Antimicrobial activity against Pneumocystis carinii assessed as ATP level detect... -
Glutamate NMDA receptor IC50 = 36700.0 nM 4.43 Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co... 26117647
Glutamate NMDA receptor IC50 = 42300.0 nM 4.37 Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co... 26117647

Literature References

PubMed DOI Target Context # Activities
26117647 10.1016/j.bmc.2015.06.012 Glutamate NMDA receptor 4
12620080 10.1021/jm020375q Trypanosoma brucei 3
- 10.1007/s00044-005-0130-2 Unchecked 2
12620080 10.1021/jm020375q Mus musculus 1
12620080 10.1021/jm020375q Calf thymus DNA 1
12620080 10.1021/jm020375q Nucleic Acid 1
10340618 10.1016/s0960-894x(99)00184-5 Glutamate NMDA receptor 1
15357989 10.1016/j.bmcl.2004.06.034 Pneumocystis carinii 1
15357989 10.1016/j.bmcl.2004.06.034 A549 1
17533134 10.1016/j.bmc.2007.05.034 Plasmodium falciparum 1
- 10.1007/s00044-005-0130-2 DNA 1
- 10.1007/s00044-005-0130-2 MCF7 1
- 10.1007/s00044-005-0130-2 SF-268 1
- 10.1007/s00044-005-0130-2 NCI-H460 1
- 10.1007/s00044-005-0130-2 Pneumocystis carinii 1
27287367 10.1016/j.bmcl.2016.05.071 Transmembrane protease serine 6 1

Data from ChEMBL 36 via Core Engine