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Compound Detail

CHEMBL2296647

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CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccc(OC)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296647
Phase Preclinical
Structure Type MOL
InChI Key RWYMYFVREICYQP-FCDQGJHFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.03
ALogP
5
HBA
2
HBD
69.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O2S
MW 411.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.83

Activity Summary

IC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.72 5.72 1900.0 1
L1210
CHEMBL386
 IC50 5.62 5.62 2400.0 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
CCRF-CEM IC50 = 1900.0 nM 5.72 Cytotoxicity against Homo sapiens (human) CEM cells assessed as growth inhibitio... 32214762
L1210 IC50 = 2400.0 nM 5.62 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... 32214762
HeLa IC50 = 4400.0 nM 5.36 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... 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