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Compound Detail

CHEMBL4856247

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Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856247
Phase Preclinical
Structure Type MOL
InChI Key CVACYHQPPZGJNP-IOSLPCCCSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

347.1
MW (Da)
0.36
ALogP
7
HBA
3
HBD
106.4
PSA (Ų)
0.72
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 C11H12BrFN4O3
MW 347.14
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.56

Activity Summary

EC50 8 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 7.55 7.55 28.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.51 7.415 31.0 2
Trypanosoma brucei gambiense
CHEMBL613768
 EC50 7.43 7.43 37.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 7.39 7.39 41.0 1
Leishmania infantum
CHEMBL612848
 EC50 6.43 6.43 370.0 1
Macrophage
CHEMBL5314319
 EC50 5.99 5.99 1020.0 1
MRC5
CHEMBL614181
 EC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense EC50 = 28.0 nM 7.55 Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as par... 33667845
Trypanosoma brucei brucei EC50 = 31.0 nM 7.51 Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite... 33667845
Trypanosoma brucei gambiense EC50 = 37.0 nM 7.43 Antitrypanosomal activity against Trypanosoma brucei gambiense by drug sensitivi... 33741462
Trypanosoma cruzi EC50 = 41.0 nM 7.39 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum... 33667845
Trypanosoma brucei brucei EC50 = 48.0 nM 7.32 Antitrypanosomal activity against Trypanosoma brucei brucei by drug sensitivity ... 33741462
Leishmania infantum EC50 = 370.0 nM 6.43 Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 infected in ... 33667845
Macrophage EC50 = 1020.0 nM 5.99 Cytotoxicity against mouse primary macrophage cells assessed as reduction in cel... 33667845
MRC5 EC50 = 32000.0 nM 4.5 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... 33667845

Literature References

PubMed DOI Target Context # Activities
33667845 10.1016/j.ejmech.2021.113290 ADMET 3
33741462 10.1016/j.bmcl.2021.127957 ADMET 2
33667845 10.1016/j.ejmech.2021.113290 Trypanosoma brucei brucei 1
33667845 10.1016/j.ejmech.2021.113290 Macrophage 1
33667845 10.1016/j.ejmech.2021.113290 Leishmania infantum 1
33667845 10.1016/j.ejmech.2021.113290 MRC5 1
33667845 10.1016/j.ejmech.2021.113290 Trypanosoma cruzi 1
33667845 10.1016/j.ejmech.2021.113290 Trypanosoma brucei rhodesiense 1
33741462 10.1016/j.bmcl.2021.127957 Trypanosoma brucei brucei 1
33741462 10.1016/j.bmcl.2021.127957 Trypanosoma brucei gambiense 1
33741462 10.1016/j.bmcl.2021.127957 NHDF 1
33741462 10.1016/j.bmcl.2021.127957 CCRF-CEM 1
33741462 10.1016/j.bmcl.2021.127957 HeLa S3 1
33741462 10.1016/j.bmcl.2021.127957 HL-60 1
33741462 10.1016/j.bmcl.2021.127957 HepG2 1

Data from ChEMBL 36 via Core Engine