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Compound Detail

CHEMBL2402192

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CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2402192
Phase Preclinical
Structure Type MOL
InChI Key XPAQIAVJQQLSGS-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
1.91
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4O3
MW 332.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.22 10.22 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.06 nM 10.22 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