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Compound Detail

CHEMBL25526

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N=C(N)c1ccc(OC[C@@H]2C[C@H]2COc2ccc(C(=N)N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25526
Phase Preclinical
Structure Type MOL
InChI Key HJMSSCHZEZQMCK-GJZGRUSLSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.35
ALogP
4
HBA
4
HBD
118.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N4O2
MW 338.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.15

Activity Summary

IC50 5 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 9.77 8.3833 0.2 3
Mus musculus
CHEMBL375
 IC50 7.35 7.35 45.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.93 4.93 11700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 0.17 nM 9.77 In vitro inhibitory concentration against mouse infected with Trypanosoma brucei... 12620080
Trypanosoma brucei IC50 = 9.4 nM 8.03 In vitro inhibitory concentration against mice infected with Trypanosoma brucei ... 12620080
Trypanosoma brucei IC50 = 45.0 nM 7.35 In vitro inhibitory concentration against mice infected with Trypanosoma brucei ... 12620080
Mus musculus IC50 = 45.0 nM 7.35 In vitro inhibitory concentration against mouse infected with Trypanosoma brucei... 12620080
Glutamate NMDA receptor IC50 = 11700.0 nM 4.93 Inhibition of [3H]dizocilpine binding to N-methyl-D-aspartate (NMDA) receptor co... 10340618

Literature References

PubMed DOI Target Context # Activities
12620080 10.1021/jm020375q Trypanosoma brucei 3
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

Data from ChEMBL 36 via Core Engine