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

CHEMBL5309024

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
C[C@@H](CNC1CCN(C2CCN(C)CC2)CC1)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5309024
Phase Preclinical
Structure Type MOL
InChI Key JLFBFWVSSDOCKK-INIZCTEOSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

349.9
MW (Da)
3.59
ALogP
3
HBA
1
HBD
18.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32ClN3
MW 349.95
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

IC50 12 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.62 6.14 237.0 10
HepG2
CHEMBL395
 IC50 5.09 5.055 8180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 237.0 nM 6.62 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 268.0 nM 6.57 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 633.0 nM 6.2 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 681.0 nM 6.17 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 692.0 nM 6.16 Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 724.0 nM 6.14 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h 38116432
Plasmodium falciparum IC50 = 891.0 nM 6.05 Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1380.0 nM 5.86 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1380.0 nM 5.86 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1700.0 nM 5.77 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h 38116432
HepG2 IC50 = 8180.0 nM 5.09 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 9550.0 nM 5.02 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