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Compound Detail

CHEMBL220442

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O=c1cc(I)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220442
Phase Preclinical
Structure Type MOL
InChI Key CUJFLFNXVSOBKJ-YXZULKJRSA-N
3
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

370.1
MW (Da)
-2.25
ALogP
7
HBA
4
HBD
124.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11IN2O6
MW 370.10
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.89

Activity Summary

IC50 21 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.92 5.0925 1200.0 12
CHO
CHEMBL613853
 IC50 5.47 5.47 3400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.82 4.7 15300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1200.0 nM 5.92 Antimalarial activity against chloroquine-resistant Plasmodium falciparum ItG af... 23410043
Plasmodium falciparum IC50 = 1400.0 nM 5.85 Antimalarial activity against chloroquine/mefloquine-resistant Plasmodium falcip... 23410043
Plasmodium falciparum IC50 = 2300.0 nM 5.64 Antimalarial activity against chloroquine/mefloquine-resistant Plasmodium falcip... 23410043
CHO IC50 = 3400.0 nM 5.47 Cytotoxicity against CHO cells assessed as growth inhibition after 48 hrs by MTT... 23410043
Plasmodium falciparum IC50 = 4400.0 nM 5.36 Antiparasitic activity against chloroquine-resistant Plasmodium falciparum ItG a... 17290979
Plasmodium falciparum IC50 = 6200.0 nM 5.21 Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum 3D7 a... 17290979
Plasmodium falciparum IC50 = 6200.0 nM 5.21 Antimalarial activity against Plasmodium falciparum 3D7 18189347
Plasmodium falciparum IC50 = 11200.0 nM 4.95 Antimalarial activity against Plasmodium falciparum after 72 hrs by lactate dehy... 23410043
Plasmodium falciparum IC50 = 13200.0 nM 4.88 Antimalarial activity against Plasmodium falciparum after 72 hrs by lactate dehy... 23410043
NON-PROTEIN TARGET IC50 = 15300.0 nM 4.82 Antitumor activity against human OCI-AML1 cells after 3 days by WST1 assay 19260677
Plasmodium falciparum IC50 = 18700.0 nM 4.73 Antimalarial activity against chloroquine/multidrug-resistant Plasmodium falcipa... 23410043
NON-PROTEIN TARGET IC50 = 18900.0 nM 4.72 Antitumor activity against human SKW3 cells after 3 days by WST1 assay 19260677
Plasmodium falciparum IC50 = 27000.0 nM 4.57 Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by lactate ... 23410043
NON-PROTEIN TARGET IC50 = 27800.0 nM 4.56 Antitumor activity against human OCI-My 2 cells after 3 days by WST1 assay 19260677
Plasmodium falciparum IC50 = 29100.0 nM 4.54 Antimalarial activity against chloroquine/multidrug-resistant Plasmodium falcipa... 23410043
Plasmodium falciparum IC50 = 56500.0 nM 4.25 Antimalarial activity against Plasmodium falciparum FCR3 after 72 hrs by lactate... 23410043

Literature References

PubMed DOI Target Context # Activities
23410043 10.1021/jm301678j Plasmodium falciparum 12
19260677 10.1021/jm801224t NON-PROTEIN TARGET 8
23410043 10.1021/jm301678j Plasmodium berghei 6
23410043 10.1021/jm301678j Plasmodium chabaudi 4
23410043 10.1021/jm301678j ADMET 3
23410043 10.1021/jm301678j CHO 3
23410043 10.1021/jm301678j Mus musculus 3
17290979 10.1021/jm060827p No relevant target 2
19260677 10.1021/jm801224t MCF7 2
17290979 10.1021/jm060827p Plasmodium falciparum 2
19260677 10.1021/jm801224t ADMET 1
23410043 10.1021/jm301678j Unchecked 1
19260677 10.1021/jm801224t SNB-19 1
19260677 10.1021/jm801224t PC-3 1
19260677 10.1021/jm801224t T47D 1
19260677 10.1021/jm801224t COLO 205 1
19260677 10.1021/jm801224t OVCAR-4 1
19260677 10.1021/jm801224t OCI-AML2 1
18189347 10.1021/jm7010673 Plasmodium falciparum 1
18189347 10.1021/jm7010673 CHO 1

Data from ChEMBL 36 via Core Engine