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Compound Detail

CHEMBL3944785

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O=C(Cc1cc(Cl)cc(Cl)c1)N1CCCC(c2nc3ccccc3[nH]2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3944785
Phase Preclinical
Structure Type MOL
InChI Key ATXOLIWHGNXDOC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.3
MW (Da)
4.82
ALogP
2
HBA
1
HBD
49.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19Cl2N3O
MW 388.30
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.63

Activity Summary

IC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.54 6.54 288.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 288.0 nM 6.54 Inhibition of Trypanosoma brucei methionyl tRNA synthetase preincubated for 15 m... 27788467

Literature References

PubMed DOI Target Context # Activities
27788467 10.1016/j.ejmech.2016.10.024 Unchecked 2
27788467 10.1016/j.ejmech.2016.10.024 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine