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

CHEMBL5438742

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
CC(C)NCCn1c2ccc(-c3cnn(C)c3)cc2c2cc(-c3cnn(C)c3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438742
Phase Preclinical
Structure Type MOL
InChI Key PPWPAMVQWVKAIU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.59
ALogP
6
HBA
1
HBD
52.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6
MW 412.54
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

EC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 6.64 6.64 230.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 300.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 230.0 nM 6.64 Antitrypanosomal activity against Trypanosoma brucei Lister 427 assessed as para... 36695630

Literature References

PubMed DOI Target Context # Activities
36695630 10.1021/acs.jmedchem.2c01767 ADMET 3
36695630 10.1021/acs.jmedchem.2c01767 Trypanosoma brucei 1
36695630 10.1021/acs.jmedchem.2c01767 No relevant target 1

Data from ChEMBL 36 via Core Engine