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Compound Detail

CHEMBL2031116

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NC(=O)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccco2)cn3C2CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031116
Phase Preclinical
Structure Type MOL
InChI Key SQLRVNKYLWICKD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.70
ALogP
6
HBA
2
HBD
110.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25FN4O4
MW 452.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.58

Activity Summary

IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.05 4.985 8890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 8890.0 nM 5.05 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... 22376072
Trypanosoma brucei brucei IC50 = 12100.0 nM 4.92 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... 22376072

Literature References

PubMed DOI Target Context # Activities
22376072 10.1021/jm101439s Trypanosoma brucei brucei 2
22376072 10.1021/jm101439s Unchecked 1
22376072 10.1021/jm101439s ADMET 1

Data from ChEMBL 36 via Core Engine