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Compound Detail

CHEMBL4750292

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COc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750292
Phase Preclinical
Structure Type MOL
InChI Key XOGIJGGLZRQJHL-WOUKDFQISA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

360.2
MW (Da)
-0.19
ALogP
8
HBA
3
HBD
109.9
PSA (Ų)
0.70
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 C12H14BrN3O5
MW 360.16
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.70

Activity Summary

EC50 6 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 7.44 7.44 36.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 7.08 7.0433 83.0 3
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.93 6.825 117.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense EC50 = 36.0 nM 7.44 Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as red... 31931339
Trypanosoma brucei EC50 = 83.0 nM 7.08 Antitrypanosomal activity against drug resistant Trypanosoma brucei harboring Tb... 31931339
Trypanosoma brucei EC50 = 90.0 nM 7.05 Antitrypanosomal activity against drug resistant Trypanosoma brucei B48 assessed... 31931339
Trypanosoma brucei EC50 = 99.0 nM 7.0 Antitrypanosomal activity against drug resistant Trypanosoma brucei ISMR1 assess... 31931339
Trypanosoma brucei brucei EC50 = 117.0 nM 6.93 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 blood str... 31931339
Trypanosoma brucei brucei EC50 = 190.0 nM 6.72 Antitrypanosomal activity against Trypanosoma brucei brucei assessed as reductio... 31931339

Literature References

PubMed DOI Target Context # Activities
31931339 10.1016/j.ejmech.2019.112018 Unchecked 5
31931339 10.1016/j.ejmech.2019.112018 Trypanosoma brucei 3
31931339 10.1016/j.ejmech.2019.112018 Trypanosoma brucei brucei 2
31931339 10.1016/j.ejmech.2019.112018 Trypanosoma brucei rhodesiense 1
31931339 10.1016/j.ejmech.2019.112018 MRC5 1

Data from ChEMBL 36 via Core Engine