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Compound Detail

CHEMBL271483

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CN(C)/C=C/c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271483
Phase Preclinical
Structure Type MOL
InChI Key VYVLHUZUAMRULJ-PURYERGOSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
-1.03
ALogP
9
HBA
3
HBD
116.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N5O4
MW 321.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.86

Activity Summary

IC50 5 meas. best 6.21
EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.21 5.845 620.0 2
CCRF-CEM
CHEMBL382
 IC50 6.1 6.0 800.0 2
L1210
CHEMBL386
 IC50 5.66 5.66 2200.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 620.0 nM 6.21 Cytostatic activity against human HL60 cells ATCC CCL 240 assessed as cell viabi... 17997319
CCRF-CEM IC50 = 800.0 nM 6.1 Cytostatic activity against human CCRF-CEM cells ATCC CCL 119 assessed as cell v... 17997319
CCRF-CEM IC50 = 1250.0 nM 5.9 Cytostatic activity against human CCRF-CEM cells ATCC CCL 119 assessed as growth... 17997319
L1210 IC50 = 2200.0 nM 5.66 Cytostatic activity against mouse L1210 cells ATCC CCL219 assessed as growth red... 17997319
HL-60 IC50 = 3300.0 nM 5.48 Cytostatic activity against human HL60 cells ATCC CCL 240 assessed as growth red... 17997319
Hepatitis C virus EC50 = 4000.0 nM 5.4 Antiviral activity against HCV 1b Con1 replicon in Huh7 cells 17997319

Literature References

PubMed DOI Target Context # Activities
17997319 10.1016/j.bmc.2007.10.063 HL-60 2
17997319 10.1016/j.bmc.2007.10.063 CCRF-CEM 2
17997319 10.1016/j.bmc.2007.10.063 ADMET 1
17997319 10.1016/j.bmc.2007.10.063 Hepatitis C virus 1
17997319 10.1016/j.bmc.2007.10.063 L1210 1

Data from ChEMBL 36 via Core Engine