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Compound Detail

CHEMBL4284939

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CC[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(Cl)c3c(N)ncnc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284939
Phase Preclinical
Structure Type MOL
InChI Key ACAAKOPRVNQCEH-SEBFSPHVSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

328.8
MW (Da)
0.06
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.63
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 C13H17ClN4O4
MW 328.76
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.89

Activity Summary

EC50 7 meas. best 6.2
IC50 3 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human alphaherpesvirus 2
CHEMBL370
 EC50 6.2 6.2 630.0 1
Vaccinia virus
CHEMBL613493
 EC50 6.14 6.14 730.0 1
L1210
CHEMBL386
 IC50 5.92 5.92 1200.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.9 5.79 1270.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.77 5.6 1710.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 5.75 5.75 1790.0 1
CCRF-CEM
CHEMBL382
 IC50 5.58 5.58 2600.0 1
HeLa
CHEMBL399
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human alphaherpesvirus 2 EC50 = 630.0 nM 6.2 Antiviral activity against Human herpesvirus 2 G strain infected in HELF cells a... 30098481
Vaccinia virus EC50 = 730.0 nM 6.14 Antiviral activity against Vaccinia virus Lederle infected in HELF cells assesse... 30098481
L1210 IC50 = 1200.0 nM 5.92 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 30098481
Human alphaherpesvirus 1 EC50 = 1270.0 nM 5.9 Antiviral activity against thymidine kinase-deficient acyclovir-resistant Human ... 30098481
Human alphaherpesvirus 3 EC50 = 1710.0 nM 5.77 Antiviral activity against thymidine kinase-deficient Varicella Zoster virus Oka... 30098481
Human betaherpesvirus 5 EC50 = 1790.0 nM 5.75 Antiviral activity against Human cytomegalovirus AD169 strain infected in HELF c... 30098481
Human alphaherpesvirus 1 EC50 = 2100.0 nM 5.68 Antiviral activity against Human herpesvirus 1 KOS strain infected in HELF cells... 30098481
CCRF-CEM IC50 = 2600.0 nM 5.58 Antiproliferative activity against human CEM cells after 72 hrs by Coulter count... 30098481
Human alphaherpesvirus 3 EC50 = 3740.0 nM 5.43 Antiviral activity against thymidine kinase-deficient Varicella Zoster virus 07-... 30098481
HeLa IC50 = 4400.0 nM 5.36 Antiproliferative activity against human HeLa cells after 72 hrs by Coulter coun... 30098481

Literature References

PubMed DOI Target Context # Activities
30098481 10.1016/j.ejmech.2018.07.062 Human betaherpesvirus 5 2
30098481 10.1016/j.ejmech.2018.07.062 Human alphaherpesvirus 3 2
30098481 10.1016/j.ejmech.2018.07.062 Unchecked 2
30098481 10.1016/j.ejmech.2018.07.062 Human alphaherpesvirus 1 2
30098481 10.1016/j.ejmech.2018.07.062 Vaccinia virus 1
30098481 10.1016/j.ejmech.2018.07.062 Human alphaherpesvirus 2 1
30098481 10.1016/j.ejmech.2018.07.062 HeLa 1
30098481 10.1016/j.ejmech.2018.07.062 CCRF-CEM 1
30098481 10.1016/j.ejmech.2018.07.062 L1210 1

Data from ChEMBL 36 via Core Engine