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Compound Detail

CHEMBL5428312

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CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC1CCC(N(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428312
Phase Preclinical
Structure Type MOL
InChI Key UMRLCTAUFPOTPH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
4.66
ALogP
5
HBA
1
HBD
54.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N3O2
MW 419.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

EC50 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 7.13 7.13 74.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.g-1 Homo sapiens
T1/2 11.33 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 74.0 nM 7.13 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 8
36695630 10.1021/acs.jmedchem.2c01767 Cytochrome P450 3A4 2
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