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Compound Detail

CHEMBL5631703

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c(C#N)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631703
Phase Preclinical
Structure Type MOL
InChI Key RTIWRSGXLDSXDA-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

534.6
MW (Da)
4.10
ALogP
8
HBA
2
HBD
145.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27FN6O3S
MW 534.62
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.53

Activity Summary

EC50 8 meas. best 7.95
IC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.95 7.2175 11.2 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.54 6.54 292.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 11.2 nM 7.95 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 37536208
Human immunodeficiency virus 1 EC50 = 16.8 nM 7.78 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 43.0 nM 7.37 Antiviral activity against HIV-1 L1001 mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 44.9 nM 7.35 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 52.4 nM 7.28 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 157.0 nM 6.8 Antiviral activity against HIV-1 Y188L mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 234.0 nM 6.63 Antiviral activity against HIV-1 F227L/V106A mutant infected in human MT4 cells ... 37536208
Human immunodeficiency virus 1 EC50 = 260.0 nM 6.58 Antiviral activity against HIV-1 RES056 mutant infected in human MT4 cells asses... 37536208
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 292.0 nM 6.54 Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of bi... 37536208

Literature References

PubMed DOI Target Context # Activities
37536208 10.1016/j.ejmech.2023.115686 Human immunodeficiency virus 1 8
37536208 10.1016/j.ejmech.2023.115686 Human immunodeficiency virus 2 1
37536208 10.1016/j.ejmech.2023.115686 MT4 1
37536208 10.1016/j.ejmech.2023.115686 ADMET 1
37536208 10.1016/j.ejmech.2023.115686 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine