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Compound Detail

CHEMBL3126865

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Cc1nc(N)c2c(I)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126865
Phase Preclinical
Structure Type MOL
InChI Key SHBDPJFAMJHMOF-WOUKDFQISA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.2
MW (Da)
-0.46
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.50
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 C12H15IN4O4
MW 406.18
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.57

Activity Summary

IC50 10 meas. best 5.96
EC50 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.96 5.625 1110.0 2
HL-60
CHEMBL383
 IC50 5.69 5.69 2050.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.61 5.61 2450.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.46 5.42 3480.0 2
HepG2
CHEMBL395
 IC50 5.2 5.2 6310.0 1
CCRF-CEM
CHEMBL382
 IC50 5.04 5.04 9030.0 1
A549
CHEMBL392
 IC50 4.92 4.92 12100.0 1
BJ
CHEMBL614358
 IC50 4.61 4.61 24600.0 1
MRC5
CHEMBL614181
 IC50 4.07 4.07 85800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1110.0 nM 5.96 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
HL-60 IC50 = 2050.0 nM 5.69 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
Hepatitis C virus EC50 = 2450.0 nM 5.61 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
NON-PROTEIN TARGET IC50 = 3480.0 nM 5.46 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 4180.0 nM 5.38 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 5120.0 nM 5.29 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
HepG2 IC50 = 6310.0 nM 5.2 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
CCRF-CEM IC50 = 9030.0 nM 5.04 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
A549 IC50 = 12100.0 nM 4.92 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
BJ IC50 = 24600.0 nM 4.61 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
MRC5 IC50 = 85800.0 nM 4.07 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 Enterococcus faecalis 1
24397620 10.1021/jm4018948 CCRF-CEM 1
24397620 10.1021/jm4018948 Mycobacterium tuberculosis 1
24397620 10.1021/jm4018948 Candida tropicalis 1
24397620 10.1021/jm4018948 Pichia kudriavzevii 1
24397620 10.1021/jm4018948 Candida parapsilosis 1
24397620 10.1021/jm4018948 Candida albicans 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 BJ 1
24397620 10.1021/jm4018948 Staphylococcus haemolyticus 1

Data from ChEMBL 36 via Core Engine