Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3127048

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127048
Phase Preclinical
Structure Type MOL
InChI Key HPLISFULQJAEBT-WOUKDFQISA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

407.2
MW (Da)
-0.34
ALogP
8
HBA
3
HBD
109.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14IN3O5
MW 407.16
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.68

Activity Summary

IC50 6 meas. best 5.94
EC50 3 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 EC50 7.28 7.28 53.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.66 6.66 220.0 1
CCRF-CEM
CHEMBL382
 IC50 5.94 5.94 1150.0 1
HL-60
CHEMBL383
 IC50 5.64 5.64 2300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.84 4.84 14300.0 1
K562
CHEMBL385
 IC50 4.83 4.83 14800.0 1
MRC5
CHEMBL614181
 EC50 4.42 4.42 38400.0 1
MRC5
CHEMBL614181
 IC50 4.2 4.2 63000.0 1
BJ
CHEMBL614358
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense EC50 = 53.0 nM 7.28 Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as red... 31931339
Trypanosoma brucei brucei EC50 = 220.0 nM 6.66 Antitrypanosomal activity against Trypanosoma brucei brucei assessed as reductio... 31931339
CCRF-CEM IC50 = 1150.0 nM 5.94 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
HL-60 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
NON-PROTEIN TARGET IC50 = 14300.0 nM 4.84 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 14800.0 nM 4.83 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
MRC5 EC50 = 38400.0 nM 4.42 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 31931339
MRC5 IC50 = 63000.0 nM 4.2 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620
BJ IC50 = 91000.0 nM 4.04 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 CCRF-CEM 8
31931339 10.1016/j.ejmech.2019.112018 Unchecked 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 Candida albicans 1
24397620 10.1021/jm4018948 Candida parapsilosis 1
24397620 10.1021/jm4018948 Pichia kudriavzevii 1
24397620 10.1021/jm4018948 Candida tropicalis 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 MRC5 1
24397620 10.1021/jm4018948 BJ 1

Data from ChEMBL 36 via Core Engine