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Compound Detail

CHEMBL4549946

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Nc1ccnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549946
Phase Preclinical
Structure Type MOL
InChI Key VYOWRCMKPZYPJZ-UGKPPGOTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.7
MW (Da)
-0.12
ALogP
7
HBA
4
HBD
113.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14ClN3O4
MW 299.71
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.82

Activity Summary

EC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 190.0 nM 6.72 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 amastigotes inf... 31495177

Literature References

PubMed DOI Target Context # Activities
31495177 10.1021/acs.jmedchem.9b01275 Unchecked 3
31495177 10.1021/acs.jmedchem.9b01275 Trypanosoma cruzi 2
31495177 10.1021/acs.jmedchem.9b01275 L929 1

Data from ChEMBL 36 via Core Engine