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Compound Detail

CHEMBL5633430

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Cc1cc(C#N)cc(C)c1Oc1ccc(C#N)c(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633430
Phase Preclinical
Structure Type MOL
InChI Key SSNWJUDHIRWHBS-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
4.41
ALogP
7
HBA
2
HBD
128.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N6O2
MW 480.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.49

Activity Summary

EC50 8 meas. best 8.08
IC50 1 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.08 6.7025 8.3 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.59 6.59 256.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 8.32 nM 8.08 Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... 37536208
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 110.0 nM 6.96 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 110.0 nM 6.96 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 256.0 nM 6.59 Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of bi... 37536208
Human immunodeficiency virus 1 EC50 = 318.0 nM 6.5 Antiviral activity against HIV-1 L1001 mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 348.0 nM 6.46 Antiviral activity against HIV-1 Y188L mutant infected in human MT4 cells assess... 37536208
Human immunodeficiency virus 1 EC50 = 1015.0 nM 5.99 Antiviral activity against HIV-1 F227L/V106A mutant infected in human MT4 cells ... 37536208
Human immunodeficiency virus 1 EC50 = 4251.0 nM 5.37 Antiviral activity against HIV-1 RES056 mutant infected in human MT4 cells asses... 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