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Compound Detail

CHEMBL539632

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CCCCC[P+](CCCCC)(CCCCC)Cc1ccc(C(=O)c2ccc(C[P+](CCCCC)(CCCCC)CCCCC)cc2)cc1.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539632
Phase Preclinical
Structure Type MOL
InChI Key UDCNRQGQJRMFLL-UHFFFAOYSA-L
Parent Compound CHEMBL377100
Active Moiety CHEMBL377100
6
Targets
12
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

697.1
MW (Da)
15.09
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
30
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H78Br2OP2
MW 856.87
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 0.03

Activity Summary

EC50 6 meas. best 6.77
IC50 4 meas. best 7.28
Ki 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.28 7.28 53.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.77 6.74 170.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 6.54 6.54 289.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.38 6.38 414.0 1
Unchecked
CHEMBL612545
 Ki 5.66 5.47 2200.0 2
L6
CHEMBL614793
 EC50 5.06 5.06 8700.0 1
L6
CHEMBL614793
 IC50 4.93 4.93 11800.0 1
ADMET
CHEMBL612558
 EC50 4.17 4.17 66800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 53.0 nM 7.28 Antiplasmodial activity against Plasmodium falciparum K1 in [3H]hypoxanthine inc... 18247550
Trypanosoma brucei brucei EC50 = 170.0 nM 6.77 Antitrypanosomal activity against diminazene aceturate-resistant TbAT1 gene-defi... 22390399
Trypanosoma brucei brucei EC50 = 180.0 nM 6.75 Antitrypanosomal activity against diminazene-, pentamidine-, and melaminophenyl ... 22390399
Trypanosoma brucei brucei EC50 = 200.0 nM 6.7 Antitrypanosomal activity against wild type Trypanosoma brucei brucei Lister 427... 22390399
Trypanosoma brucei rhodesiense EC50 = 289.0 nM 6.54 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 infecte... 22390399
Trypanosoma brucei rhodesiense IC50 = 414.0 nM 6.38 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 18247550
Unchecked Ki = 2200.0 nM 5.66 Inhibition of Trypanosoma brucei brucei LAPT1 assessed as [3H]-pentamidine uptak... 22390399
Unchecked Ki = 5200.0 nM 5.28 Inhibition of Trypanosoma brucei brucei HAPT1 assessed as [3H]-pentamidine uptak... 22390399
L6 EC50 = 8700.0 nM 5.06 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 22390399
L6 IC50 = 11800.0 nM 4.93 Cytotoxicity against rat L6 cells 18247550
ADMET EC50 = 66800.0 nM 4.17 Cytotoxicity against human HEK cells after 3 days by alamar blue assay 22390399

Literature References

PubMed DOI Target Context # Activities
20128602 10.1021/jm901677h Leishmania donovani 13
22390399 10.1021/jm2014259 Trypanosoma brucei brucei 11
16759117 10.1021/jm060295c Trypanosoma brucei brucei 4
22390399 10.1021/jm2014259 Unchecked 4
18247550 10.1021/jm7013088 Unchecked 3
16759117 10.1021/jm060295c Trypanosoma brucei 2
16759117 10.1021/jm060295c Nucleic Acid 1
16759117 10.1021/jm060295c Trypanosoma brucei rhodesiense 1
18247550 10.1021/jm7013088 Trypanosoma brucei rhodesiense 1
18247550 10.1021/jm7013088 Plasmodium falciparum 1
18247550 10.1021/jm7013088 L6 1
18247550 10.1021/jm7013088 Ferriprotoporphyrin IX 1
20128602 10.1021/jm901677h Leishmania pifanoi 1
22390399 10.1021/jm2014259 Trypanosoma brucei rhodesiense 1
22390399 10.1021/jm2014259 L6 1
22390399 10.1021/jm2014259 ADMET 1

Data from ChEMBL 36 via Core Engine