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Compound Detail

CHEMBL242408

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COc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242408
Phase Preclinical
Structure Type MOL
InChI Key FPYZCTPRDJDBLE-ONEGZZNKSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
4.69
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N6O
MW 382.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.03

Activity Summary

EC50 8 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.52 8.9138 0.3 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against HIV1 LAI with RT F227C mutation in MT4 cells by EGFP ... 17223230
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against HIV1 LAI with RT F227C and V106A mutation in MT4 cell... 17223230
Human immunodeficiency virus 1 EC50 = 0.5 nM 9.3 Antiviral activity against HIV1 LAI with RT L100I mutation in MT4 cells by EGFP ... 17223230
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against wild type HIV1 LAI infected in MT4 cells by EGFP base... 17223230
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against HIV1 LAI with RT Y188L mutation in MT4 cells by EGFP ... 17223230
Human immunodeficiency virus 1 EC50 = 1.9 nM 8.72 Antiviral activity against HIV1 LAI with RT Y181C mutation in MT4 cells by EGFP ... 17223230
Human immunodeficiency virus 1 EC50 = 4.3 nM 8.37 Antiviral activity against HIV1 LAI with RT K103N and Y181C mutation in MT4 cell... 17223230
Human immunodeficiency virus 1 EC50 = 21.1 nM 7.68 Antiviral activity against HIV1 LAI with RT L100I and K103N mutation in MT4 cell... 17223230

Literature References

PubMed DOI Target Context # Activities
17223230 10.1016/j.ejmech.2006.11.014 Human immunodeficiency virus 1 9
17223230 10.1016/j.ejmech.2006.11.014 MT4 1
17223230 10.1016/j.ejmech.2006.11.014 Unchecked 1

Data from ChEMBL 36 via Core Engine