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Compound Detail

CHEMBL5422178

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CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCN1CC2(COC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422178
Phase Preclinical
Structure Type MOL
InChI Key SBFAAHUGUNOGPG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
3.53
ALogP
5
HBA
0
HBD
51.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O3
MW 376.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.44

Activity Summary

EC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 6.35 6.35 450.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 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 = 450.0 nM 6.35 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