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Compound Detail

CHEMBL4281512

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C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(Br)c3c(Cl)ccnc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281512
Phase Preclinical
Structure Type MOL
InChI Key IZOAKFGZCPNHII-QEGRKFQGSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

387.6
MW (Da)
1.07
ALogP
6
HBA
3
HBD
87.7
PSA (Ų)
0.67
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 C14H12BrClN2O4
MW 387.62
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.48

Activity Summary

EC50 6 meas. best 6.46
IC50 3 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 6.46 6.45 350.0 2
CCRF-CEM
CHEMBL382
 IC50 6.25 6.25 560.0 1
HeLa
CHEMBL399
 IC50 6.05 6.05 890.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.64 5.6 2270.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 5.23 5.205 5830.0 2
L1210
CHEMBL386
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 350.0 nM 6.46 Antiviral activity against Human cytomegalovirus Davis strain infected in HELF c... 30098481
Human betaherpesvirus 5 EC50 = 360.0 nM 6.44 Antiviral activity against Human cytomegalovirus AD169 strain infected in HELF c... 30098481
CCRF-CEM IC50 = 560.0 nM 6.25 Antiproliferative activity against human CEM cells after 72 hrs by Coulter count... 30098481
HeLa IC50 = 890.0 nM 6.05 Antiproliferative activity against human HeLa cells after 72 hrs by Coulter coun... 30098481
Human alphaherpesvirus 3 EC50 = 2270.0 nM 5.64 Antiviral activity against thymidine kinase-deficient Varicella Zoster virus 07-... 30098481
Human alphaherpesvirus 3 EC50 = 2760.0 nM 5.56 Antiviral activity against thymidine kinase-deficient Varicella Zoster virus Oka... 30098481
Human alphaherpesvirus 1 EC50 = 5830.0 nM 5.23 Antiviral activity against thymidine kinase-deficient acyclovir-resistant Human ... 30098481
Human alphaherpesvirus 1 EC50 = 6670.0 nM 5.18 Antiviral activity against Human herpesvirus 1 KOS strain infected in HELF cells... 30098481
L1210 IC50 = 30000.0 nM 4.52 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 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