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Compound Detail

CHEMBL11301

DESFERRITHIOCIN
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C[C@]1(C(=O)O)CSC(c2ncccc2O)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11301
Name DESFERRITHIOCIN
Phase Preclinical
Structure Type MOL
InChI Key MJWAGSZZOQMRNY-SNVBAGLBSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
1.12
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H10N2O3S
MW 238.27
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.27

Activity Summary

IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.54 5.54 2900.0 1
Plasmodium yoelii
CHEMBL612889
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 18.6 hr -
T1/2 - hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2900.0 nM 5.54 Antimalarial activity against liver stages of Plasmodium falciparum after 96 hrs 22122518
Plasmodium yoelii IC50 = 10000.0 nM 5.0 Antimalarial activity against liver stages of Plasmodium yoelii after 96 hrs 22122518

Literature References

PubMed DOI Target Context # Activities
2066978 10.1021/jm00111a023 Rattus norvegicus 9
26231739 10.1016/j.bmc.2015.06.059 Rattus norvegicus 3
26231739 10.1016/j.bmc.2015.06.059 Sapajus apella 3
20232803 10.1021/jm9018146 Sapajus apella 3
20232803 10.1021/jm9018146 Rattus norvegicus 3
8071936 10.1021/jm00044a009 ADMET 2
9888836 10.1021/jm980340j No relevant target 2
9888836 10.1021/jm980340j Rattus norvegicus 2
8648596 10.1021/jm9508752 NON-PROTEIN TARGET 2
10395484 10.1021/jm990058s Monkey 1
10395484 10.1021/jm990058s Rattus norvegicus 1
20232803 10.1021/jm9018146 Molecular identity unknown 1
20232803 10.1021/jm9018146 No relevant target 1
22122518 10.1021/jm201095h Plasmodium falciparum 1
22122518 10.1021/jm201095h Plasmodium yoelii 1
9888836 10.1021/jm980340j Monkey 1
26231739 10.1016/j.bmc.2015.06.059 No relevant target 1

Data from ChEMBL 36 via Core Engine