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Compound Detail

CHEMBL5631702

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Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631702
Phase Preclinical
Structure Type MOL
InChI Key YRQCRISLPXAMKA-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
4.85
ALogP
6
HBA
1
HBD
105.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15N5O
MW 365.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.34

Activity Summary

EC50 6 meas. best 8.11
IC50 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.11 6.5667 7.8 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.03 7.03 94.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 7.82 nM 8.11 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 37536208
Human immunodeficiency virus 1 EC50 = 54.8 nM 7.26 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 94.0 nM 7.03 Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of bi... 37536208
Human immunodeficiency virus 1 EC50 = 123.0 nM 6.91 Antiviral activity against HIV-1 L1001 mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 446.0 nM 6.35 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 1541.0 nM 5.81 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 10900.0 nM 4.96 Antiviral activity against HIV-1 F227L/V106A mutant infected in human MT4 cells ... 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