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Compound Detail

CHEMBL75950

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Nc1nc(Cl)c2c(ncn2/C=C2/CC2CO)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75950
Phase Preclinical
Structure Type MOL
InChI Key JEHZGLCGANTAPF-DJWKRKHSSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

251.7
MW (Da)
0.92
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.77
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 C10H10ClN5O
MW 251.68
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.06

Activity Summary

IC50 11 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MEF
CHEMBL614342
 IC50 6.52 6.52 300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.16 6.16 700.0 1
Daudi
CHEMBL614281
 IC50 5.92 5.92 1200.0 1
HFF
CHEMBL614071
 IC50 5.3 4.95 5000.0 3
Human alphaherpesvirus 1
CHEMBL377
 IC50 4.51 4.51 31000.0 1
Vero
CHEMBL391
 IC50 4.28 4.27 52000.0 2
CCRF-CEM
CHEMBL382
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MEF IC50 = 300.0 nM 6.52 Inhibitory concentration against murine cytomegalovirus replication in MEF cells... 9438017
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Inhibitory concentration against epstein-barr virus (EBV) infected H-1 cells was... 9438017
Daudi IC50 = 1200.0 nM 5.92 Inhibitory concentration against epstein-barr virus (EBV) infected daudi cells w... 9438017
HFF IC50 = 5000.0 nM 5.3 Inhibitory concentration against human cytomegalovirus replication in HFF cells ... 9438017
HFF IC50 = 5600.0 nM 5.25 Inhibitory concentration against human cytomegalovirus replication in HFF cells ... 9438017
Human alphaherpesvirus 1 IC50 = 31000.0 nM 4.51 Inhibitory concentration against herpes simplex virus type 1 (HSV-1) was determi... 9438017
HFF IC50 = 50000.0 nM 4.3 IC50 value was evaluated by measuring the %inhibition of Human Herpes Virus 6(HH... 9438017
Vero IC50 = 52000.0 nM 4.28 Inhibitory concentration against herpes simplex virus type 1 (HSV-1) infected ve... 9438017
Vero IC50 = 55000.0 nM 4.26 Compound was tested against vero cells infected with herpes simplex virus type 2... 9438017
CCRF-CEM IC50 = 80000.0 nM 4.1 Cytotoxicity was measured on CEM cells infected with Herpes Simplex virus type-1... 9438017

Literature References

PubMed DOI Target Context # Activities
9438017 10.1021/jm9705723 HFF 8
9438017 10.1021/jm9705723 MEF 2
9438017 10.1021/jm9705723 Vero 2
9438017 10.1021/jm9705723 CCRF-CEM 2
9438017 10.1021/jm9705723 NON-PROTEIN TARGET 2
9438017 10.1021/jm9705723 Daudi 2
9438017 10.1021/jm9705723 Human immunodeficiency virus type 1 reverse transcriptase 2
9438017 10.1021/jm9705723 KB 1
9438017 10.1021/jm9705723 Human alphaherpesvirus 1 1
9438017 10.1021/jm9705723 HepG2 1
9438017 10.1021/jm9705723 CEM-SS 1

Data from ChEMBL 36 via Core Engine