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Compound Detail

CHEMBL5593560

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Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4ccc(Cl)cc4)c3)c2=O)n[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593560
Phase Preclinical
Structure Type MOL
InChI Key PSHYMHCBBZFDPK-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

511.3
MW (Da)
5.10
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.40
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15Cl2F3N4O3
MW 511.29
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.25

Activity Summary

EC50 8 meas. best 7.96
IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.96 6.9338 11.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 38613773
Human immunodeficiency virus 1 EC50 = 14.0 nM 7.85 Antiviral activity against NNRTI-resistant HIV-1 harboring L100I mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 19.0 nM 7.72 Antiviral activity against NNRTI-resistant HIV-1 harboring K103N mutant infected... 38613773
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of bio... 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 1 EC50 = 30.0 nM 7.52 Antiviral activity against NNRTI-resistant HIV-1 harboring Y181C mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 401.0 nM 6.4 Antiviral activity against NNRTI-resistant HIV-1 harboring RES056 mutant infecte... 38613773
Human immunodeficiency virus 1 EC50 = 1490.0 nM 5.83 Antiviral activity against NNRTI-resistant HIV-1 harboring Y188L mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 22900.0 nM 4.64 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