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Compound Detail

CHEMBL1290488

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C[n+]1c2ccccc2c(NC2CCN(Cc3ccccc3)CC2)c2[nH]c3ccccc3c21.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1290488
Phase Preclinical
Structure Type MOL
InChI Key DLTKQMNGTNFZKJ-UHFFFAOYSA-N
Parent Compound CHEMBL1618497
Active Moiety CHEMBL1618497
6
Targets
11
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
5.38
ALogP
2
HBA
2
HBD
34.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29ClN4
MW 457.02
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.34

Activity Summary

IC50 11 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.52 7.52 30.0 1
Plasmodium falciparum
CHEMBL364
 IC50 7.25 7.13 56.0 4
Vero
CHEMBL391
 IC50 5.66 5.66 2200.0 2
Rhodesain
CHEMBL4188
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 5.1 4.995 8000.0 2
Cathepsin B-like cysteine protease
CHEMBL5832
 IC50 4.5 4.5 32000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 0.125 10'6/M -
Ka 0.68 10'6/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 30.0 nM 7.52 Antitrypanosomal activity against Trypanosoma brucei brucei 22926067
Plasmodium falciparum IC50 = 56.0 nM 7.25 Antiplasmodial activity against chloroquine-sensitive ring stage Plasmodium falc... 21207937
Plasmodium falciparum IC50 = 59.0 nM 7.23 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
Plasmodium falciparum IC50 = 108.0 nM 6.97 Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc... 21207937
Vero IC50 = 2200.0 nM 5.66 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 20952194
Vero IC50 = 2200.0 nM 5.66 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 21207937
Rhodesain IC50 = 4000.0 nM 5.4 Inhibition of Trypanosoma brucei rhodesiense rhodesain 22926067
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of Trypanosoma cruzi cruzaine 22926067
Unchecked IC50 = 12800.0 nM 4.89 Inhibition of Plasmodium falciparum falcipain 2 21207937
Cathepsin B-like cysteine protease IC50 = 32000.0 nM 4.5 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