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Compound Detail

CHEMBL5403737

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CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403737
Phase Preclinical
Structure Type MOL
InChI Key JYICUSXIKDABOH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.95
ALogP
4
HBA
1
HBD
51.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O2
MW 334.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.63

Activity Summary

EC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 6.57 6.57 270.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 65.0 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 = 270.0 nM 6.57 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