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Compound Detail

CHEMBL1821968

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O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)c2ncn([C@@H]3O[C@@]4(CO)CO[C@@H]3[C@@H]4OCc3ccccc3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1821968
Phase Preclinical
Structure Type MOL
InChI Key AVWPJJJVUOABID-NFRMGEJDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

800.8
MW (Da)
6.04
ALogP
12
HBA
1
HBD
166.3
PSA (Ų)
0.15
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H36N6O8
MW 800.83
Aromatic Rings 7
Heavy Atoms 60
NP-Likeness 0.19

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 6.6 6.6 250.0 1
CCRF-CEM
CHEMBL382
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 250.0 nM 6.6 Cytotoxicity against human Raji cells after 72 hrs by MTT assay 21840722
CCRF-CEM IC50 = 360.0 nM 6.44 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay 21840722

Literature References

PubMed DOI Target Context # Activities
21840722 10.1016/j.bmc.2011.07.022 Human immunodeficiency virus 1 2
21840722 10.1016/j.bmc.2011.07.022 Escherichia coli 1
21840722 10.1016/j.bmc.2011.07.022 Staphylococcus aureus 1
21840722 10.1016/j.bmc.2011.07.022 CCRF-CEM 1
21840722 10.1016/j.bmc.2011.07.022 Raji 1

Data from ChEMBL 36 via Core Engine