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Compound Detail

CHEMBL5612952

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CCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612952
Phase Preclinical
Structure Type MOL
InChI Key LUCDVEBPIKHZKY-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

639.8
MW (Da)
6.08
ALogP
10
HBA
1
HBD
134.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H37N5O5S
MW 639.78
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.35

Activity Summary

EC50 6 meas. best 7.89
IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.89 7.41 13.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.22 6.22 598.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against wild-type HIV-1 IIIB infected in human MT4 cells asse... 38996652
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HIV-1 harboring RT K103N mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 51.0 nM 7.29 Antiviral activity against HIV-1 harboring RT Y181C mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 57.0 nM 7.24 Antiviral activity against HIV-1 harboring RT L100I mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 67.0 nM 7.17 Antiviral activity against HIV-1 harboring RT Y188L mutant infected in human MT4... 38996652
Human immunodeficiency virus 1 EC50 = 105.0 nM 6.98 Antiviral activity against HIV-1 harboring RT E138K mutant infected in human MT4... 38996652
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 598.0 nM 6.22 Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40... 38996652

Literature References

PubMed DOI Target Context # Activities
38996652 10.1016/j.ejmech.2024.116668 Human immunodeficiency virus 1 6
38996652 10.1016/j.ejmech.2024.116668 MT4 1
38996652 10.1016/j.ejmech.2024.116668 ADMET 1
38996652 10.1016/j.ejmech.2024.116668 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine