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Compound Detail

CHEMBL1209414

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COc1ccccc1N1CCN(c2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-])CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209414
Phase Preclinical
Structure Type MOL
InChI Key NYTSVEOTVVHFDD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
1.97
ALogP
6
HBA
0
HBD
93.4
PSA (Ų)
0.48
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 C20H18ClN5O3
MW 411.85
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 6500.0 nM 5.19 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 epimastigotes 20634064

Literature References

PubMed DOI Target Context # Activities
20634064 10.1016/j.bmcl.2010.06.101 Trypanosoma cruzi 2
20634064 10.1016/j.bmcl.2010.06.101 No relevant target 1

Data from ChEMBL 36 via Core Engine