Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1289827

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN(CC)CCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1289827
Phase Preclinical
Structure Type MOL
InChI Key OXXBZZURMWFYLR-UHFFFAOYSA-N
Parent Compound CHEMBL1618381
Active Moiety CHEMBL1618381
6
Targets
10
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
4.83
ALogP
2
HBA
2
HBD
34.9
PSA (Ų)
0.34
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 C24H31ClN4
MW 410.99
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.22

Activity Summary

IC50 10 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.65 7.38 22.3 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.52 7.52 30.0 1
Rhodesain
CHEMBL4188
 IC50 5.22 5.22 6000.0 1
Vero
CHEMBL391
 IC50 5.0 4.605 10000.0 2
Unchecked
CHEMBL612545
 IC50 4.66 4.66 22000.0 1
Cathepsin B-like cysteine protease
CHEMBL5832
 IC50 4.26 4.26 55000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 0.15 10'6/M -
Ka 9.0 10'6/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 22.3 nM 7.65 Antiplasmodial activity against chloroquine-sensitive ring stage Plasmodium falc... 21207937
Plasmodium falciparum IC50 = 29.0 nM 7.54 Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc... 21207937
Trypanosoma brucei brucei IC50 = 30.0 nM 7.52 Antitrypanosomal activity against Trypanosoma brucei brucei 22926067
Plasmodium falciparum IC50 = 66.0 nM 7.18 Antiplasmodial activity against chloroquine and pyrimethamine-resistant ring sta... 21207937
Plasmodium falciparum IC50 = 71.0 nM 7.15 Antiplasmodial activity against chloroquine-sensitive, mefloquine-resistant ring... 21207937
Rhodesain IC50 = 6000.0 nM 5.22 Inhibition of Trypanosoma brucei rhodesiense rhodesain 22926067
Vero IC50 = 10000.0 nM 5.0 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 21207937
Unchecked IC50 = 22000.0 nM 4.66 Inhibition of Trypanosoma cruzi cruzaine 22926067
Cathepsin B-like cysteine protease IC50 = 55000.0 nM 4.26 Inhibition of Trypanosoma brucei CatB 22926067
Vero IC50 = 62000.0 nM 4.21 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 20952194

Literature References

PubMed DOI Target Context # Activities
20952194 10.1016/j.bmcl.2010.09.110 NON-PROTEIN TARGET 6
21207937 10.1021/jm101383f Plasmodium falciparum 5
20952194 10.1016/j.bmcl.2010.09.110 HOP-92 3
20952194 10.1016/j.bmcl.2010.09.110 HT-29 3
20952194 10.1016/j.bmcl.2010.09.110 HCT-15 3
20952194 10.1016/j.bmcl.2010.09.110 HCT-116 3
20952194 10.1016/j.bmcl.2010.09.110 HCC 2998 3
20952194 10.1016/j.bmcl.2010.09.110 COLO 205 3
20952194 10.1016/j.bmcl.2010.09.110 NCI-H522 3
20952194 10.1016/j.bmcl.2010.09.110 NCI-H460 3
20952194 10.1016/j.bmcl.2010.09.110 NCI-H322M 3
20952194 10.1016/j.bmcl.2010.09.110 NCI-H23 3
20952194 10.1016/j.bmcl.2010.09.110 NCI-H226 3
20952194 10.1016/j.bmcl.2010.09.110 HOP-62 3
20952194 10.1016/j.bmcl.2010.09.110 EKVX 3
20952194 10.1016/j.bmcl.2010.09.110 A549 3
20952194 10.1016/j.bmcl.2010.09.110 SR 3
20952194 10.1016/j.bmcl.2010.09.110 MOLT-4 3
20952194 10.1016/j.bmcl.2010.09.110 HL-60(TB) 3
20952194 10.1016/j.bmcl.2010.09.110 CCRF-CEM 3

Data from ChEMBL 36 via Core Engine