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Compound Detail

CHEMBL4084357

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2F)nc2ccsc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084357
Phase Preclinical
Structure Type MOL
InChI Key JAAQLKKKVDWIAR-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
4.64
ALogP
9
HBA
2
HBD
134.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27FN6O3S2
MW 566.68
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.65

Activity Summary

EC50 8 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.24 8.24 5.7 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 8.1 7.8257 7.9 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 5.69 nM 8.24 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 7.89 nM 8.1 Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 8.73 nM 8.06 Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected i... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 8.94 nM 8.05 Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 13.9 nM 7.86 Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 17.4 nM 7.76 Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 30.0 nM 7.52 Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 37.2 nM 7.43 Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infect... 28481112

Literature References

PubMed DOI Target Context # Activities
28481112 10.1021/acs.jmedchem.7b00332 Unchecked 15
28481112 10.1021/acs.jmedchem.7b00332 Human immunodeficiency virus type 1 reverse transcriptase 7
28481112 10.1021/acs.jmedchem.7b00332 Human immunodeficiency virus 1 1
28481112 10.1021/acs.jmedchem.7b00332 Human immunodeficiency virus 2 1
28481112 10.1021/acs.jmedchem.7b00332 MT4 1

Data from ChEMBL 36 via Core Engine