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Compound Detail

CHEMBL5564750

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Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4cc5ccccc5s4)c3)c2=O)n[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564750
Phase Preclinical
Structure Type MOL
InChI Key JDGJHHOMHYFYKZ-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

532.9
MW (Da)
5.66
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H16ClF3N4O3S
MW 532.93
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.50

Activity Summary

EC50 8 meas. best 7.92
IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.92 7.06 12.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 38613773
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against NNRTI-resistant HIV-1 harboring L100I mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against NNRTI-resistant HIV-1 harboring E138K mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 18.0 nM 7.75 Antiviral activity against NNRTI-resistant HIV-1 harboring K103N mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 38.0 nM 7.42 Antiviral activity against NNRTI-resistant HIV-1 harboring Y181C mutant infected... 38613773
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of bio... 38613773
Human immunodeficiency virus 1 EC50 = 185.0 nM 6.73 Antiviral activity against NNRTI-resistant HIV-1 harboring RES056 mutant infecte... 38613773
Human immunodeficiency virus 1 EC50 = 639.0 nM 6.19 Antiviral activity against NNRTI-resistant HIV-1 harboring Y188L mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 16500.0 nM 4.78 Antiviral activity against NNRTI-resistant HIV-1 harboring F227L/V106A double mu... 38613773

Literature References

PubMed DOI Target Context # Activities
38613773 10.1021/acs.jmedchem.4c00026 Human immunodeficiency virus 1 8
38613773 10.1021/acs.jmedchem.4c00026 MT4 1
38613773 10.1021/acs.jmedchem.4c00026 ADMET 1
38613773 10.1021/acs.jmedchem.4c00026 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine