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Compound Detail

CHEMBL5575200

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

Basic Information

ChEMBL ID CHEMBL5575200
Phase Preclinical
Structure Type MOL
InChI Key NGFUSONZXVYWPC-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
3.55
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11BrClF3N4O3
MW 479.64
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.44

Activity Summary

EC50 8 meas. best 8.0
IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.0 6.9825 10.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 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 = 22.0 nM 7.66 Antiviral activity against NNRTI-resistant HIV-1 harboring K103N mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 23.0 nM 7.64 Antiviral activity against NNRTI-resistant HIV-1 harboring Y181C mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 28.0 nM 7.55 Antiviral activity against NNRTI-resistant HIV-1 harboring E138K mutant infected... 38613773
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 30.0 nM 7.52 Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of bio... 38613773
Human immunodeficiency virus 1 EC50 = 225.0 nM 6.65 Antiviral activity against NNRTI-resistant HIV-1 harboring RES056 mutant infecte... 38613773
Human immunodeficiency virus 1 EC50 = 1340.0 nM 5.87 Antiviral activity against NNRTI-resistant HIV-1 harboring Y188L mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 26900.0 nM 4.57 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