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Compound Detail

CHEMBL76121

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Nc1nc(Cl)c2ncn(/C=C3\CC3CO)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76121
Phase Preclinical
Structure Type MOL
InChI Key KKBVYTNBEFLMBF-GORDUTHDSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

251.7
MW (Da)
0.91
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 -0.10

Activity Summary

IC50 4 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.22 4.22 60000.0 1
HFF
CHEMBL614071
 IC50 4.1 4.1 79500.0 1
Vero
CHEMBL391
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 60000.0 nM 4.22 Cytotoxicity was measured on CEM cells infected with Herpes Simplex virus type-1... 9438017
HFF IC50 = 79500.0 nM 4.1 Inhibitory concentration against human cytomegalovirus replication in HFF cells ... 9438017
Vero IC50 = 95000.0 nM 4.02 Inhibitory concentration against herpes simplex virus type 1 (HSV-1) infected ve... 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