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

CHEMBL5310460

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
CCCc1cccc(CNC2CCN(C3CCN(C)CC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5310460
Phase Preclinical
Structure Type MOL
InChI Key RWJSHMKCENEDFI-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

329.5
MW (Da)
3.29
ALogP
3
HBA
1
HBD
18.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H35N3
MW 329.53
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.78

Activity Summary

IC50 12 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.47 5.972 335.0 10
HepG2
CHEMBL395
 IC50 5.1 5.03 7920.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 335.0 nM 6.47 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 342.0 nM 6.47 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 620.0 nM 6.21 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 748.0 nM 6.13 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1380.0 nM 5.86 Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1370.0 nM 5.86 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1410.0 nM 5.85 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1550.0 nM 5.81 Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1820.0 nM 5.74 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h 38116432
Plasmodium falciparum IC50 = 4790.0 nM 5.32 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h 38116432
HepG2 IC50 = 7920.0 nM 5.1 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 11000.0 nM 4.96 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432

Literature References

PubMed DOI Target Context # Activities
38116432 10.1021/acsmedchemlett.3c00369 Plasmodium falciparum 14
38116432 10.1021/acsmedchemlett.3c00369 HepG2 3

Data from ChEMBL 36 via Core Engine