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Compound Detail

CHEMBL9126

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N=C(N)c1ccc(N2CCN(c3ccc(C(=N)N)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9126
Phase Preclinical
Structure Type MOL
InChI Key GFDIGDWACCJVOI-UHFFFAOYSA-N
12
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
1.58
ALogP
4
HBA
4
HBD
106.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N6
MW 322.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.51

Activity Summary

IC50 14 meas. best 7.8
Ki 5 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 7.8 7.452 16.0 5
Mus musculus
CHEMBL375
 IC50 7.75 7.75 18.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.24 7.24 58.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.81 6.81 154.0 1
Trypsin
CHEMBL2095204
 Ki 6.29 6.29 513.0 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 6.14 6.14 719.0 1
Transmembrane protease serine 6
CHEMBL1795139
 Ki 5.94 5.94 1160.0 1
Pneumocystis carinii
CHEMBL613064
 IC50 5.58 5.58 2600.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.51 4.925 3080.0 4
Prothrombin
CHEMBL204
 Ki 5.0 5.0 10100.0 1
Coagulation factor X
CHEMBL3656
 Ki 4.7 4.7 20000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 16.0 nM 7.8 In vitro inhibitory concentration against mice infected with Trypanosoma brucei ... 12620080
Trypanosoma brucei IC50 = 16.5 nM 7.78 In vitro inhibitory concentration against mouse infected with Trypanosoma brucei... 12620080
Mus musculus IC50 = 18.0 nM 7.75 In vitro inhibitory concentration against mouse infected with Trypanosoma brucei... 12620080
Trypanosoma brucei IC50 = 58.0 nM 7.24 In vitro inhibitory concentration against mice infected with Trypanosoma brucei ... 12620080
Trypanosoma brucei brucei IC50 = 58.0 nM 7.24 Antiprotozoal activity against Trypanosoma brucei brucei Lab 110 EATRO strain 28886510
Trypanosoma brucei IC50 = 60.0 nM 7.22 Antiprotozoal activity against Trypanosoma brucei AETRO Lab 110 strain 28886510
Trypanosoma brucei IC50 = 60.0 nM 7.22 Antiprotozoal activity against Trypanosoma brucei KETRI 243 strain 28886510
Plasmodium falciparum IC50 = 154.0 nM 6.81 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 b... 17533134
Trypsin Ki = 513.0 nM 6.29 Inhibition of human trypsin using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins... 27287367
Suppressor of tumorigenicity 14 protein Ki = 719.0 nM 6.14 Inhibition of human matriptase using Boc-Gln-Ala-Arg-AMC as substrate after 20 m... 27287367
Transmembrane protease serine 6 Ki = 1160.0 nM 5.94 Inhibition of human matriptase-2 transfected in HEK cells using Boc-Gln-Ala-Arg-... 27287367
Pneumocystis carinii IC50 = 2600.0 nM 5.58 Antimicrobial activity against Pneumocystis carinii assessed as ATP level detect... -
Glutamate NMDA receptor IC50 = 3080.0 nM 5.51 Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co... 26117647
Glutamate NMDA receptor IC50 = 5320.0 nM 5.27 Inhibition of [3H]dizocilpine binding to N-methyl-D-aspartate (NMDA) receptor co... 10340618
Prothrombin Ki = 10100.0 nM 5.0 Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 min... 27287367
Glutamate NMDA receptor IC50 = 17000.0 nM 4.77 Displacement of [3H]-ifenprodil from rat cortical membranes NMDA receptor by bet... 26117647
Coagulation factor X Ki = 20000.0 nM 4.7 Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after... 27287367
NON-PROTEIN TARGET IC50 = 22000.0 nM 4.66 Antimicrobial activity against Leishmania 20185316
Glutamate NMDA receptor IC50 = 70700.0 nM 4.15 Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co... 26117647

Literature References

PubMed DOI Target Context # Activities
12620080 10.1021/jm020375q Mus musculus 28
12620080 10.1021/jm020375q Trypanosoma brucei 22
20427101 10.1016/j.ejmech.2010.03.044 Mus musculus 9
26117647 10.1016/j.bmc.2015.06.012 Glutamate NMDA receptor 4
16759117 10.1021/jm060295c Trypanosoma brucei brucei 4
27287367 10.1016/j.bmcl.2016.05.071 Transmembrane protease serine 6 2
16759117 10.1021/jm060295c Trypanosoma brucei 2
28886510 10.1016/j.ejmech.2017.08.014 Trypanosoma brucei 2
- 10.1007/s00044-005-0130-2 Unchecked 2
20185316 10.1016/j.bmc.2010.01.068 NON-PROTEIN TARGET 1
- 10.1007/s00044-005-0130-2 MCF7 1
- 10.1007/s00044-005-0130-2 DNA 1
- 10.1007/s00044-005-0130-2 CAKI-1 1
- 10.1007/s00044-005-0130-2 SN12C 1
12620080 10.1021/jm020375q Nucleic Acid 1
20427101 10.1016/j.ejmech.2010.03.044 NON-PROTEIN TARGET 1
12620080 10.1021/jm020375q Calf thymus DNA 1
17533134 10.1016/j.bmc.2007.05.034 Plasmodium falciparum 1
16759117 10.1021/jm060295c Trypanosoma brucei rhodesiense 1
16759117 10.1021/jm060295c Nucleic Acid 1

Data from ChEMBL 36 via Core Engine