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Compound Detail

CHEMBL347737

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Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NO)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347737
Phase Preclinical
Structure Type MOL
InChI Key OIOSUZOFPFRFEJ-XVFCMESISA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
-2.58
ALogP
9
HBA
5
HBD
142.9
PSA (Ų)
0.37
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 C9H14N4O5
MW 258.23
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.21

Activity Summary

IC50 12 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 6.05 6.05 890.0 1
MCF7
CHEMBL387
 IC50 5.89 5.89 1300.0 1
Huh-7
CHEMBL614039
 IC50 5.83 5.83 1470.0 1
L1210
CHEMBL386
 IC50 5.8 5.8 1580.0 1
CCRF-CEM
CHEMBL382
 IC50 5.76 5.76 1730.0 1
KB
CHEMBL398
 IC50 5.7 5.7 1990.0 1
HT-1080
CHEMBL614580
 IC50 5.6 5.6 2530.0 1
K562
CHEMBL385
 IC50 5.56 5.56 2770.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.4 5.4 4000.0 1
HL-60
CHEMBL383
 IC50 5.24 5.24 5760.0 1
COLO 320DM
CHEMBL614562
 IC50 5.05 5.05 8930.0 1
PANC-1
CHEMBL614139
 IC50 4.16 4.16 69100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 890.0 nM 6.05 Compound was tested in vitro for cytotoxicity against A375 cell lines from melan... 9836625
MCF7 IC50 = 1300.0 nM 5.89 Compound was tested in vitro for cytotoxicity against MCF-7 cell lines from Mamm... 9836625
Huh-7 IC50 = 1470.0 nM 5.83 Compound was tested in vitro for cytotoxicity against HuH7 cell lines from hepat... 9836625
L1210 IC50 = 1580.0 nM 5.8 Compound was tested for inhibitory activity against the in vitro growth of Murin... 9836625
CCRF-CEM IC50 = 1730.0 nM 5.76 Compound was tested in vitro for cytotoxicity against CCRF-CEM cell lines from a... 9836625
KB IC50 = 1990.0 nM 5.7 Compound was tested for inhibitory activity against the in vitro growth of MTT a... 9836625
HT-1080 IC50 = 2530.0 nM 5.6 Compound was tested in vitro for cytotoxicity against HT1080 cell lines from fib... 9836625
K562 IC50 = 2770.0 nM 5.56 Compound was tested in vitro for cytotoxicity against K562 cell lines from chron... 9836625
MIA PaCa-2 IC50 = 4000.0 nM 5.4 Compound was tested in vitro for cytotoxicity against MiaPaCa-2 cell lines from ... 9836625
HL-60 IC50 = 5760.0 nM 5.24 Compound was tested in vitro for cytotoxicity against HL-60 cell lines from prom... 9836625
COLO 320DM IC50 = 8930.0 nM 5.05 Compound was tested in vitro for cytotoxicity against COLO 320DM cell lines from... 9836625
PANC-1 IC50 = 69100.0 nM 4.16 Compound was tested in vitro for cytotoxicity against PANC-1 cell lines from pan... 9836625

Literature References

PubMed DOI Target Context # Activities
9836625 10.1021/jm980466g Mus musculus 4
9836625 10.1021/jm980466g L1210 1
9836625 10.1021/jm980466g KB 1
9836625 10.1021/jm980466g K562 1
9836625 10.1021/jm980466g HL-60 1
9836625 10.1021/jm980466g CCRF-CEM 1
9836625 10.1021/jm980466g COLO 320DM 1
9836625 10.1021/jm980466g MIA PaCa-2 1
9836625 10.1021/jm980466g PANC-1 1
9836625 10.1021/jm980466g HT-1080 1
9836625 10.1021/jm980466g MCF7 1
9836625 10.1021/jm980466g A-375 1
9836625 10.1021/jm980466g Huh-7 1

Data from ChEMBL 36 via Core Engine