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Compound Detail

CHEMBL3126907

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CN(C)c1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126907
Phase Preclinical
Structure Type MOL
InChI Key LWTPYTIRAKLCHT-QYVSTXNMSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.2
MW (Da)
-0.29
ALogP
8
HBA
3
HBD
103.9
PSA (Ų)
0.59
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 C13H17IN4O4
MW 420.21
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.52

Activity Summary

IC50 12 meas. best 7.3
EC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 7.3 7.3 50.0 1
K562
CHEMBL385
 IC50 7.3 7.23 50.0 2
HCT-116
CHEMBL394
 IC50 7.05 6.985 90.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 6.86 100.0 2
A549
CHEMBL392
 IC50 6.47 6.47 340.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.16 6.16 690.0 1
CCRF-CEM
CHEMBL382
 IC50 5.8 5.8 1590.0 1
HepG2
CHEMBL395
 IC50 4.86 4.86 13900.0 1
BJ
CHEMBL614358
 IC50 4.34 4.34 45700.0 1
MRC5
CHEMBL614181
 IC50 4.04 4.04 91700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 50.0 nM 7.3 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 50.0 nM 7.3 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
K562 IC50 = 70.0 nM 7.16 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 90.0 nM 7.05 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 120.0 nM 6.92 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
A549 IC50 = 340.0 nM 6.47 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
Hepatitis C virus EC50 = 690.0 nM 6.16 Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... 24397620
CCRF-CEM IC50 = 1590.0 nM 5.8 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
HepG2 IC50 = 13900.0 nM 4.86 Antiproliferative activity against human HepG2 cells after 72 hrs by XTT assay 24397620
BJ IC50 = 45700.0 nM 4.34 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
MRC5 IC50 = 91700.0 nM 4.04 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
24397620 10.1021/jm4018948 CCRF-CEM 8
24397620 10.1021/jm4018948 Staphylococcus aureus 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 HL-60 1
24397620 10.1021/jm4018948 Staphylococcus haemolyticus 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 Enterococcus faecalis 1
24397620 10.1021/jm4018948 A549 1
24397620 10.1021/jm4018948 HepG2 1
24397620 10.1021/jm4018948 BJ 1

Data from ChEMBL 36 via Core Engine