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Compound Detail

CHEMBL5573421

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COC(=O)c1ccc(-c2cc(Cl)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573421
Phase Preclinical
Structure Type MOL
InChI Key VETWUAPXRLTACE-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

534.9
MW (Da)
4.24
ALogP
8
HBA
1
HBD
108.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18ClF3N4O5
MW 534.88
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.13

Activity Summary

EC50 8 meas. best 7.96
IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.96 7.085 11.0 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 = 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 = 11.0 nM 7.96 Antiviral activity against NNRTI-resistant HIV-1 harboring L100I mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against NNRTI-resistant HIV-1 harboring E138K mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against NNRTI-resistant HIV-1 harboring Y181C 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 = 30.0 nM 7.52 Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of bio... 38613773
Human immunodeficiency virus 1 EC50 = 177.0 nM 6.75 Antiviral activity against NNRTI-resistant HIV-1 harboring RES056 mutant infecte... 38613773
Human immunodeficiency virus 1 EC50 = 760.0 nM 6.12 Antiviral activity against NNRTI-resistant HIV-1 harboring Y188L mutant infected... 38613773
Human immunodeficiency virus 1 EC50 = 24900.0 nM 4.6 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