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Compound Detail

CHEMBL2296654

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CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296654
Phase Preclinical
Structure Type MOL
InChI Key JQIVLEPSSHABDU-RELWKKBWSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
3.02
ALogP
4
HBA
2
HBD
60.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5OS
MW 381.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.91

Activity Summary

EC50 3 meas. best 4.82
IC50 3 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.08 5.08 8300.0 1
CCRF-CEM
CHEMBL382
 IC50 4.96 4.96 11000.0 1
L1210
CHEMBL386
 IC50 4.89 4.89 13000.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.82 4.82 15000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.7 4.7 20000.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 8300.0 nM 5.08 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... 32214762
CCRF-CEM IC50 = 11000.0 nM 4.96 Cytotoxicity against Homo sapiens (human) CEM cells assessed as growth inhibitio... 32214762
L1210 IC50 = 13000.0 nM 4.89 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... 32214762
Human alphaherpesvirus 2 EC50 = 15000.0 nM 4.82 Antiviral activity against Human herpesvirus 2 strain G infected human HEL cells... 32214762
Vaccinia virus EC50 = 20000.0 nM 4.7 Antiviral activity against Vaccinia virus infected human HEL cells assessed as r... 32214762
Human alphaherpesvirus 1 EC50 = 20000.0 nM 4.7 Antiviral activity against Human herpesvirus 1 strain KOS infected human HEL cel... 32214762

Literature References

PubMed DOI Target Context # Activities
32214762 10.1007/s00044-012-0184-x HeLa 3
32214762 10.1007/s00044-012-0184-x Coxsackievirus B4 2
32214762 10.1007/s00044-012-0184-x Vesicular stomatitis virus 2
32214762 10.1007/s00044-012-0184-x Unchecked 2
32214762 10.1007/s00044-012-0184-x Human alphaherpesvirus 1 2
32214762 10.1007/s00044-012-0184-x MDCK 2
32214762 10.1007/s00044-012-0184-x Salmonella typhi 1
32214762 10.1007/s00044-012-0184-x Influenza A virus H3N2 1
32214762 10.1007/s00044-012-0184-x HEL 1
32214762 10.1007/s00044-012-0184-x Staphylococcus aureus 1
32214762 10.1007/s00044-012-0184-x Bacillus subtilis 1
32214762 10.1007/s00044-012-0184-x Klebsiella pneumoniae 1
32214762 10.1007/s00044-012-0184-x Escherichia coli 1
32214762 10.1007/s00044-012-0184-x Proteus vulgaris 1
32214762 10.1007/s00044-012-0184-x Felid alphaherpesvirus 1 1
32214762 10.1007/s00044-012-0184-x Aspergillus niger 1
32214762 10.1007/s00044-012-0184-x Candida albicans 1
32214762 10.1007/s00044-012-0184-x L1210 1
32214762 10.1007/s00044-012-0184-x CCRF-CEM 1
32214762 10.1007/s00044-012-0184-x ADMET 1

Data from ChEMBL 36 via Core Engine