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Compound Detail

CHEMBL2402111

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CCCCCN(C#N)N(C)C(=O)[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402111
Phase Preclinical
Structure Type MOL
InChI Key JQHNERPECSEUTO-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
2.56
ALogP
6
HBA
1
HBD
94.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O4
MW 402.50
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.26 7.26 54.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 54.6 nM 7.26 Inhibition of Trypanosoma brucei recombinant rhodesain 23611656

Literature References

PubMed DOI Target Context # Activities
23611656 10.1021/jm301424d Unchecked 1

Data from ChEMBL 36 via Core Engine