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Compound Detail

CHEMBL1289050

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C[n+]1c2cc(Cl)ccc2c(NC2CCNCC2)c2[nH]c3cc(Cl)ccc3c21.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1289050
Phase Preclinical
Structure Type MOL
InChI Key QWFHGDBCRHLHFM-UHFFFAOYSA-N
Parent Compound CHEMBL1618507
Active Moiety CHEMBL1618507
5
Targets
10
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
4.77
ALogP
2
HBA
3
HBD
43.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21Cl3N4
MW 435.79
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.08

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.52 7.4525 30.0 4
Rhodesain
CHEMBL4188
 IC50 6.3 6.3 500.0 1
Vero
CHEMBL391
 IC50 6.1 6.1 800.0 2
Unchecked
CHEMBL612545
 IC50 6.0 5.66 1000.0 2
Cathepsin B-like cysteine protease
CHEMBL5832
 IC50 4.37 4.37 43000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 0.12 10'6/M -
Ka 1.6 10'6/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antiplasmodial activity against chloroquine-sensitive, mefloquine-resistant ring... 21207937
Plasmodium falciparum IC50 = 31.0 nM 7.51 Antiplasmodial activity against chloroquine-sensitive ring stage Plasmodium falc... 21207937
Plasmodium falciparum IC50 = 35.0 nM 7.46 Antiplasmodial activity against chloroquine and pyrimethamine-resistant ring sta... 21207937
Plasmodium falciparum IC50 = 48.0 nM 7.32 Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc... 21207937
Rhodesain IC50 = 500.0 nM 6.3 Inhibition of Trypanosoma brucei rhodesiense rhodesain 22926067
Vero IC50 = 800.0 nM 6.1 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 20952194
Vero IC50 = 800.0 nM 6.1 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 21207937
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Trypanosoma cruzi cruzaine 22926067
Unchecked IC50 = 4800.0 nM 5.32 Inhibition of Plasmodium falciparum falcipain 2 21207937
Cathepsin B-like cysteine protease IC50 = 43000.0 nM 4.37 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