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Compound Detail

CHEMBL4855327

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Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855327
Phase Preclinical
Structure Type MOL
InChI Key BLOOETCVNNAVCN-LSCFUAHRSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

378.8
MW (Da)
1.92
ALogP
7
HBA
3
HBD
106.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClFN4O3
MW 378.79
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.19

Activity Summary

EC50 8 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.31 5.73 490.0 2
Trypanosoma cruzi
CHEMBL368
 EC50 6.13 6.13 740.0 1
Trypanosoma brucei gambiense
CHEMBL613768
 EC50 6.0 6.0 990.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 5.29 5.29 5180.0 1
Leishmania infantum
CHEMBL612848
 EC50 4.9 4.9 12700.0 1
MRC5
CHEMBL614181
 EC50 4.77 4.77 16900.0 1
Macrophage
CHEMBL5314319
 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 brucei EC50 = 490.0 nM 6.31 Antitrypanosomal activity against Trypanosoma brucei brucei by drug sensitivity ... 33741462
Trypanosoma cruzi EC50 = 740.0 nM 6.13 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum... 33667845
Trypanosoma brucei gambiense EC50 = 990.0 nM 6.0 Antitrypanosomal activity against Trypanosoma brucei gambiense by drug sensitivi... 33741462
Trypanosoma brucei rhodesiense EC50 = 5180.0 nM 5.29 Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as par... 33667845
Trypanosoma brucei brucei EC50 = 7020.0 nM 5.15 Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite... 33667845
Leishmania infantum EC50 = 12700.0 nM 4.9 Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 infected in ... 33667845
MRC5 EC50 = 16900.0 nM 4.77 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability af... 33667845
Macrophage EC50 = 32000.0 nM 4.5 Cytotoxicity against mouse primary macrophage cells assessed as reduction in cel... 33667845

Literature References

PubMed DOI Target Context # Activities
33667845 10.1016/j.ejmech.2021.113290 ADMET 4
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