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Compound Detail

CHEMBL1290380

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CC(C)CN1CCC(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)CC1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1290380
Phase Preclinical
Structure Type MOL
InChI Key SNOZTFXSMNKRAK-UHFFFAOYSA-N
Parent Compound CHEMBL1618447
Active Moiety CHEMBL1618447
6
Targets
12
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

387.6
MW (Da)
4.83
ALogP
2
HBA
2
HBD
34.9
PSA (Ų)
0.49
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 C25H31ClN4
MW 423.00
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.28

Activity Summary

IC50 12 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.3 7.3 50.0 1
Plasmodium falciparum
CHEMBL364
 IC50 7.16 7.1275 70.0 4
Rhodesain
CHEMBL4188
 IC50 5.7 5.7 2000.0 1
Vero
CHEMBL391
 IC50 5.3 5.3 5000.0 2
Unchecked
CHEMBL612545
 IC50 5.1 4.96 8000.0 3
Cathepsin B-like cysteine protease
CHEMBL5832
 IC50 4.58 4.58 26000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 0.227 10'6/M -
Ka 0.74 10'6/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 50.0 nM 7.3 Antitrypanosomal activity against Trypanosoma brucei brucei 22926067
Plasmodium falciparum IC50 = 70.0 nM 7.16 Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc... 21207937
Plasmodium falciparum IC50 = 70.0 nM 7.16 Antiplasmodial activity against chloroquine-sensitive ring stage Plasmodium falc... 21207937
Plasmodium falciparum IC50 = 76.0 nM 7.12 Antiplasmodial activity against chloroquine and pyrimethamine-resistant ring sta... 21207937
Plasmodium falciparum IC50 = 86.0 nM 7.07 Antiplasmodial activity against chloroquine-sensitive, mefloquine-resistant ring... 21207937
Rhodesain IC50 = 2000.0 nM 5.7 Inhibition of Trypanosoma brucei rhodesiense rhodesain 22926067
Vero IC50 = 5000.0 nM 5.3 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 20952194
Vero IC50 = 5000.0 nM 5.3 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 21207937
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of Trypanosoma cruzi cruzaine 22926067
Unchecked IC50 = 10500.0 nM 4.98 Inhibition of Plasmodium falciparum falcipain 2 21207937
Unchecked IC50 = 16000.0 nM 4.8 Inhibition of Plasmodium falciparum falcipain 3 21207937
Cathepsin B-like cysteine protease IC50 = 26000.0 nM 4.58 Inhibition of Trypanosoma brucei CatB 22926067

Literature References

PubMed DOI Target Context # Activities
21207937 10.1021/jm101383f Plasmodium falciparum 5
21207937 10.1021/jm101383f Unchecked 3
22926067 10.1016/j.bmcl.2012.07.104 Unchecked 2
20952194 10.1016/j.bmcl.2010.09.110 Vero 1
20952194 10.1016/j.bmcl.2010.09.110 No relevant target 1
21207937 10.1021/jm101383f Vero 1
21207937 10.1021/jm101383f Heme 1
21207937 10.1021/jm101383f Nucleic Acid 1
22926067 10.1016/j.bmcl.2012.07.104 Cathepsin B-like cysteine protease 1
22926067 10.1016/j.bmcl.2012.07.104 Trypanosoma brucei brucei 1
22926067 10.1016/j.bmcl.2012.07.104 Vero 1
22926067 10.1016/j.bmcl.2012.07.104 Rhodesain 1

Data from ChEMBL 36 via Core Engine