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Compound Detail

CHEMBL4466741

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CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4ccsc4n3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466741
Phase Preclinical
Structure Type MOL
InChI Key YSQDWLJAXIQGLK-AATRIKPKSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

567.7
MW (Da)
6.89
ALogP
9
HBA
1
HBD
100.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33N5O3S
MW 567.72
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.15

Activity Summary

EC50 8 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.97 7.4775 10.6 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 10.6 nM 7.97 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 32293182
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against HIV1 expressing RT K103N mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 19.4 nM 7.71 Antiviral activity against HIV1 expressing RT L100I mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 30.9 nM 7.51 Antiviral activity against HIV1 expressing RT Y181C mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 32.1 nM 7.49 Antiviral activity against HIV1 expressing RT F227L + V106A mutant infected in h... 32293182
Human immunodeficiency virus 1 EC50 = 33.1 nM 7.48 Antiviral activity against HIV1 expressing RT E138K mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 120.0 nM 6.92 Antiviral activity against HIV1 expressing RT Y188L mutant infected in human MT4... 32293182
Human immunodeficiency virus 1 EC50 = 153.0 nM 6.82 Antiviral activity against HIV1 RES056 infected in human MT4 cells assessed as p... 32293182

Literature References

PubMed DOI Target Context # Activities
32293182 10.1021/acs.jmedchem.0c00117 Human immunodeficiency virus 1 8
32293182 10.1021/acs.jmedchem.0c00117 Unchecked 2
32293182 10.1021/acs.jmedchem.0c00117 MT4 1

Data from ChEMBL 36 via Core Engine