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Compound Detail

CHEMBL4786649

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CCCCOn1cc(CC(=O)Nc2ccncc2Cl)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786649
Phase Preclinical
Structure Type MOL
InChI Key JPPDARPGFXISJD-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

357.8
MW (Da)
4.10
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN3O2
MW 357.84
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.16

Activity Summary

EC50 8 meas. best 7.4
IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.4 6.4663 40.0 8
Unchecked
CHEMBL612545
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against VSVG/wild-type HIV-1 infected in human HEK 293T cells... 32004936
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase Y181C muta... 32004936
Unchecked IC50 = 80.0 nM 7.1 Inhibition of HIV-1 reverse transcriptase RNA-dependent DNA polymerase activity ... 32004936
Human immunodeficiency virus 1 EC50 = 430.0 nM 6.37 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase L100I/K103... 32004936
Human immunodeficiency virus 1 EC50 = 560.0 nM 6.25 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase V108I/K103... 32004936
Human immunodeficiency virus 1 EC50 = 690.0 nM 6.16 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase K103N/Y181... 32004936
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase G190A/K103... 32004936
Human immunodeficiency virus 1 EC50 = 720.0 nM 6.14 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase K103N muta... 32004936
Human immunodeficiency virus 1 EC50 = 1420.0 nM 5.85 Antiviral activity against VSVG/HIV-1 harboring reverse transcriptase Y188L muta... 32004936

Literature References

PubMed DOI Target Context # Activities
32004936 10.1016/j.ejmech.2020.112071 Unchecked 10
32004936 10.1016/j.ejmech.2020.112071 Human immunodeficiency virus 1 9
32004936 10.1016/j.ejmech.2020.112071 HEK-293T 1

Data from ChEMBL 36 via Core Engine