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Compound Detail

CHEMBL166

MELARSOPROL
🧪 Phase III
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🧪 Phase III
Nc1nc(N)nc(Nc2ccc([As]3SCC(CO)S3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166
Name MELARSOPROL
Phase Phase III
Structure Type MOL
InChI Key JCYZMTMYPZHVBF-UHFFFAOYSA-N
Active Moiety CHEMBL313792

Known Names

Mel b Melarsoprol RP 3854 RP-3854
15
Targets
191
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names
2
Indications

Molecular Properties

398.4
MW (Da)

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product Prodrug

Extended Properties

Molecular Formula C12H15AsN6OS2
MW 398.35

Indications

Leishmaniasis Trypanosomiasis

ATC Classification

P01CD01
melarsoprol
Level 1: ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
Level 2: ANTIPROTOZOALS

Activity Summary

IC50 177 meas. best 8.59
EC50 14 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 8.59 8.1162 2.6 13
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 8.52 8.0476 3.0 117
Trypanosoma cruzi
CHEMBL368
 IC50 8.39 8.12 4.1 3
Trypanosoma brucei gambiense
CHEMBL613768
 IC50 8.3 8.3 5.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 8.2 8.0 6.3 2
Trypanosoma brucei gambiense
CHEMBL613768
 EC50 8.17 7.985 6.7 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 8.14 8.0233 7.2 6
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.0 8.0 10.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 8.0 6.7 10.0 4
Trypanosoma brucei
CHEMBL612849
 EC50 7.48 7.48 33.0 1
J774
CHEMBL614123
 IC50 5.37 5.37 4300.0 1
HL-60
CHEMBL383
 EC50 5.37 5.37 4270.0 1
L6
CHEMBL614793
 IC50 5.29 5.0403 5100.0 30
Plasmodium falciparum
CHEMBL364
 IC50 5.26 5.26 5500.0 1
ADMET
CHEMBL612558
 IC50 5.13 5.13 7400.0 1
Unchecked
CHEMBL612545
 IC50 5.13 5.13 7400.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.11 5.11 7780.0 1
Leishmania donovani
CHEMBL367
 IC50 5.11 5.11 7800.0 1
MRC5
CHEMBL614181
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 2.6 nM 8.59 Trypanocidal activity against Trypanosoma brucei brucei after 48 hrs 16516467
Trypanosoma brucei brucei IC50 = 2.6 nM 8.59 Antitrypanosomal activity against Trypanosoma brucei brucei 19715342
Trypanosoma brucei brucei IC50 = 2.6 nM 8.59 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... 22376072
Trypanosoma brucei rhodesiense IC50 = 3.0 nM 8.52 Antiplasmodial activity against Trypanosoma brucei rhodesiense assessed as growt... 25547934
Trypanosoma brucei rhodesiense IC50 = 3.0 nM 8.52 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 bloods... 29244495
Trypanosoma brucei brucei IC50 = 3.4 nM 8.47 Trypanocidal activity against bloodstream forms of Trypanosoma brucei brucei Lis... 25240098
Trypanosoma brucei brucei IC50 = 3.4 nM 8.47 Trypanocidal activity against bloodstream forms of Trypanosoma brucei brucei Lis... 25240098
Trypanosoma brucei brucei IC50 = 3.4 nM 8.47 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 22550999
Trypanosoma brucei brucei IC50 = 3.4 nM 8.47 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 22550999
Trypanosoma brucei rhodesiense IC50 = 3.8 nM 8.42 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 assesse... 24398295
Trypanosoma brucei rhodesiense IC50 = 3.9 nM 8.41 Trypanocidal activity against Trypanosoma brucei rhodesiense STIB900 incubated f... 33148495
Trypanosoma brucei rhodesiense IC50 = 3.9 nM 8.41 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 bloods... 27344215
Trypanosoma brucei rhodesiense IC50 = 3.9 nM 8.41 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodst... 25746816
Trypanosoma brucei rhodesiense IC50 = 3.9 nM 8.41 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 19395265
Trypanosoma brucei rhodesiense IC50 = 3.9 nM 8.41 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 after ... 18502136
Trypanosoma brucei rhodesiense IC50 = 3.9 nM 8.41 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 17698258
Trypanosoma brucei rhodesiense IC50 = 3.9 nM 8.41 Antitrypanosomal activity against Trypanosoma brucei rhodesiense after 72 hrs by... 17544672
Trypanosoma brucei rhodesiense IC50 = 3.9 nM 8.41 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 16889962
Trypanosoma brucei rhodesiense IC50 = 4.0 nM 8.4 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 17948982
Trypanosoma brucei rhodesiense IC50 = 4.0 nM 8.4 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 assesse... 24268543

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
16107157 10.1021/jm050177+ Mus musculus 8
18841956 10.1021/jm800918v Trypanosoma brucei rhodesiense 7
19267462 10.1021/jm801547t Trypanosoma brucei rhodesiense 6
29590751 10.1021/acs.jmedchem.7b01870 Trypanosoma brucei rhodesiense 6
19620327 10.1128/aac.00225-09 Trypanosoma brucei rhodesiense 5
19620327 10.1128/aac.00225-09 Trypanosoma brucei gambiense 4
17698622 10.1128/aac.00425-07 Trypanosoma cruzi 4
25240098 10.1016/j.ejmech.2014.09.045 Trypanosoma brucei brucei 4
19606902 10.1021/jm900805v Trypanosoma brucei rhodesiense 4
19620327 10.1128/aac.00225-09 Unchecked 3
23795673 10.1021/jm400508e Trypanosoma brucei rhodesiense 3
19620327 10.1128/aac.00225-09 Trypanosoma brucei brucei 3
23484493 10.1021/jm301687p Trypanosoma brucei gambiense 3
19715342 10.1021/jm900629w Rhodesain 3
25199582 10.1016/j.bmc.2014.08.005 No relevant target 3
24268543 10.1016/j.bmc.2013.10.050 Trypanosoma brucei rhodesiense 3
23871911 10.1016/j.ejmech.2013.06.033 Trypanosoma brucei rhodesiense 3
19409677 10.1016/j.ejmech.2009.03.014 Trypanosoma brucei rhodesiense 3

Data from ChEMBL 36 via Core Engine