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Compound Detail

CHEMBL4865294

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Cc1cc(C#CC=C2CCN(S(C)(=O)=O)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865294
Phase Preclinical
Structure Type MOL
InChI Key RWORHZBWLIFYDX-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

513.6
MW (Da)
4.83
ALogP
7
HBA
1
HBD
108.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N5O3S
MW 513.62
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.17

Activity Summary

EC50 6 meas. best 7.54
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.54 6.7467 29.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.7 5.7 1980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 29.0 nM 7.54 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 34090079
Human immunodeficiency virus 1 EC50 = 57.0 nM 7.24 Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cel... 34090079
Human immunodeficiency virus 1 EC50 = 170.0 nM 6.77 Antiviral activity against HIV1 harboring RT E138K mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 282.0 nM 6.55 Antiviral activity against HIV1 harboring RT L100I mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 452.0 nM 6.34 Antiviral activity against HIV1 harboring RT Y188L mutant infected in human MT4 ... 34090079
Human immunodeficiency virus 1 EC50 = 913.0 nM 6.04 Antiviral activity against HIV1 harboring RT Y181C mutant infected in human MT4 ... 34090079
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1980.0 nM 5.7 Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP ... 34090079

Literature References

PubMed DOI Target Context # Activities
34090079 10.1016/j.bmc.2021.116239 Human immunodeficiency virus 1 8
34090079 10.1016/j.bmc.2021.116239 No relevant target 3
34090079 10.1016/j.bmc.2021.116239 MT4 1
34090079 10.1016/j.bmc.2021.116239 ADMET 1
34090079 10.1016/j.bmc.2021.116239 Unchecked 1
34090079 10.1016/j.bmc.2021.116239 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine