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Compound Detail

CHEMBL3094518

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Cc1cc(C#N)cc(C)c1Oc1cc(NC2CCNCC2)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094518
Phase Preclinical
Structure Type MOL
InChI Key UMPVSHNDWNRRAV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
4.54
ALogP
8
HBA
3
HBD
118.7
PSA (Ų)
0.51
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 C25H25N7O
MW 439.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.21

Activity Summary

EC50 2 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.42 6.72 38.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 38.0 nM 7.42 Antiviral activity against HIV1 3B infected in human MT-4 cells assessed as prot... 24239481
Human immunodeficiency virus 1 EC50 = 950.0 nM 6.02 Antiviral activity against drug-resistant HIV1 RES056 harboring reverse transcri... 24239481

Literature References

PubMed DOI Target Context # Activities
24239481 10.1016/j.bmcl.2013.10.059 Unchecked 2
24239481 10.1016/j.bmcl.2013.10.059 Human immunodeficiency virus 1 2
24239481 10.1016/j.bmcl.2013.10.059 MT4 1

Data from ChEMBL 36 via Core Engine