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Compound Detail

CHEMBL554054

APTIGANEL HYDROCHLORIDE
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CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554054
Name APTIGANEL HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key CKAKVKWRMCAYJD-UHFFFAOYSA-N
Parent Compound CHEMBL92484
Active Moiety CHEMBL92484

Known Names

Aptiganel hcl Aptiganel hydrochloride Cerestat CNS 1102 CNS-1102 CNS1102
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
6
Known Names

Molecular Properties

303.4
MW (Da)
4.89
ALogP
1
HBA
2
HBD
39.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 1996

Extended Properties

Molecular Formula C20H22ClN3
MW 339.87
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.09

Activity Summary

IC50 7 meas. best 6.0
Ki 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 Ki 7.54 7.54 29.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.0 5.2 1000.0 6
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 5.6 5.6 2535.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 29.0 nM 7.54 In vitro radioligand binding assay for the N-methyl-D-aspartate glutamate recept... 9435897
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Sigma non-opioid intracellular receptor 1 IC50 = 2535.0 nM 5.6 Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-... 9435897
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
9435897 10.1021/jm970459c Glutamate NMDA receptor 1
9435897 10.1021/jm970459c Sigma non-opioid intracellular receptor 1 1
17417631 10.1038/nchembio873 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine