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Compound Detail

CHEMBL304055

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Cc1cc(C)c(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304055
Phase Preclinical
Structure Type MOL
InChI Key IUPJIZMROJUUDI-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.59
ALogP
6
HBA
2
HBD
100.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N6
MW 344.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.51

Activity Summary

IC50 10 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.1 7.976 0.8 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.8 nM 9.1 Inhibitory activity against LAI strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 0.8 nM 9.1 Antiviral activity against NNRTI resistant HIV1 LAI infected in human MT4 cells ... 35981459
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Inhibitory activity against 103N strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Antiviral activity against NNRTI resistant HIV1 harboring Lys103Asn mutant infec... 35981459
Human immunodeficiency virus 1 IC50 = 15.0 nM 7.82 Inhibitory activity against 181C strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 15.0 nM 7.82 Antiviral activity against NNRTI resistant HIV1 harboring Tyr181Cys mutant infec... 35981459
Human immunodeficiency virus 1 IC50 = 45.0 nM 7.35 Inhibitory activity against 188L strain of HIV-1 in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 45.0 nM 7.35 Antiviral activity against NNRTI resistant HIV1 harboring Tyr188Leu mutant infec... 35981459
Human immunodeficiency virus 1 IC50 = 82.0 nM 7.09 Inhibitory activity against 100I strain of HIV-I in MT-4 cell was determined 11527704
Human immunodeficiency virus 1 IC50 = 82.0 nM 7.09 Antiviral activity against NNRTI resistant HIV1 harboring Leu100IIe mutant infec... 35981459

Literature References

PubMed DOI Target Context # Activities
11527704 10.1016/s0960-894x(01)00411-5 Human immunodeficiency virus 1 5
35981459 10.1016/j.ejmech.2022.114645 Human immunodeficiency virus 1 5

Data from ChEMBL 36 via Core Engine