Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4245918

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(O)cc(O)c1C(=O)OCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4245918
Phase Preclinical
Structure Type MOL
InChI Key ALHSXFSODXMPHD-UHFFFAOYSA-N
Parent Compound CHEMBL4300537
Active Moiety CHEMBL4300537
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

625.8
MW (Da)
9.24
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H50BrO4P
MW 705.71
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 0.33

Activity Summary

EC50 6 meas. best 9.1
IC50 1 meas. best 7.06
Ki 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 9.1 8.9 0.8 4
Trypanosoma brucei
CHEMBL612849
 EC50 8.72 8.72 1.9 1
Trypanosoma congolense
CHEMBL4296607
 EC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 7.06 7.06 88.0 1
Unchecked
CHEMBL612545
 Ki 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 0.8 nM 9.1 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 1.4 nM 8.85 Anti-parasitic activity against bloodstream trypomastigote stage of Trypanosoma ... 29544150
Trypanosoma brucei brucei EC50 = 1.4 nM 8.85 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei brucei EC50 = 1.6 nM 8.8 Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... 29544150
Trypanosoma brucei EC50 = 1.9 nM 8.72 Anti-parasitic activity against bloodstream trypomastigote stage of pentamidine/... 29544150
Trypanosoma congolense EC50 = 5.0 nM 8.3 Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... 29544150
Unchecked IC50 = 88.0 nM 7.06 Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... 29544150
Unchecked Ki = 870.0 nM 6.06 Competitive inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanos... 29544150

Literature References

PubMed DOI Target Context # Activities
29544150 10.1016/j.ejmech.2018.02.075 Unchecked 20
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma brucei brucei 8
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma brucei rhodesiense 3
29544150 10.1016/j.ejmech.2018.02.075 ADMET 2
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma congolense 2
29544150 10.1016/j.ejmech.2018.02.075 Trypanosoma brucei 1
29544150 10.1016/j.ejmech.2018.02.075 HFF 1

Data from ChEMBL 36 via Core Engine