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Compound Detail

CHEMBL2041805

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CCCCCC[P+](CCCCCC)(CCCCCC)Cc1ccc(Oc2ccc(C[P+](CCCCCC)(CCCCCC)CCCCCC)cc2)cc1.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041805
Phase Preclinical
Structure Type MOL
InChI Key CRXYBPZNFGNEQG-UHFFFAOYSA-L
Parent Compound CHEMBL2079072
Active Moiety CHEMBL2079072
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

769.2
MW (Da)
18.00
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
36
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H90Br2OP2
MW 929.02
Aromatic Rings 2
Heavy Atoms 53
NP-Likeness 0.05

Activity Summary

EC50 6 meas. best 7.43
Ki 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.43 7.39 37.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 6.96 6.96 109.0 1
L6
CHEMBL614793
 EC50 5.99 5.99 1030.0 1
Unchecked
CHEMBL612545
 Ki 5.14 4.71 7200.0 2
ADMET
CHEMBL612558
 EC50 4.66 4.66 22100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 37.0 nM 7.43 Antitrypanosomal activity against wild type Trypanosoma brucei brucei Lister 427... 22390399
Trypanosoma brucei brucei EC50 = 41.0 nM 7.39 Antitrypanosomal activity against diminazene-, pentamidine-, and melaminophenyl ... 22390399
Trypanosoma brucei brucei EC50 = 45.0 nM 7.35 Antitrypanosomal activity against diminazene aceturate-resistant TbAT1 gene-defi... 22390399
Trypanosoma brucei rhodesiense EC50 = 109.0 nM 6.96 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 infecte... 22390399
L6 EC50 = 1030.0 nM 5.99 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 22390399
Unchecked Ki = 7200.0 nM 5.14 Inhibition of Trypanosoma brucei brucei LAPT1 assessed as [3H]-pentamidine uptak... 22390399
ADMET EC50 = 22100.0 nM 4.66 Cytotoxicity against human HEK cells after 3 days by alamar blue assay 22390399
Unchecked Ki = 53000.0 nM 4.28 Inhibition of Trypanosoma brucei brucei HAPT1 assessed as [3H]-pentamidine uptak... 22390399

Literature References

PubMed DOI Target Context # Activities
22390399 10.1021/jm2014259 Trypanosoma brucei brucei 10
22390399 10.1021/jm2014259 Unchecked 4
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