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Compound Detail

CHEMBL2296651

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CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccc(OC)cc2)c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296651
Phase Preclinical
Structure Type MOL
InChI Key UMMBERCILGSCDY-LYBHJNIJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

446.0
MW (Da)
3.69
ALogP
5
HBA
2
HBD
69.2
PSA (Ų)
0.50
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 C21H24ClN5O2S
MW 445.98
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.95

Activity Summary

IC50 3 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.16 5.16 6900.0 1
HeLa
CHEMBL399
 IC50 5.04 5.04 9200.0 1
L1210
CHEMBL386
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 6900.0 nM 5.16 Cytotoxicity against Homo sapiens (human) CEM cells assessed as growth inhibitio... 32214762
HeLa IC50 = 9200.0 nM 5.04 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as growth inhibiti... 32214762
L1210 IC50 = 11000.0 nM 4.96 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... 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