Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL569259

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(C#N)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569259
Phase Preclinical
Structure Type MOL
InChI Key BGCIQJZDGQMCIR-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.56
ALogP
6
HBA
2
HBD
107.8
PSA (Ų)
0.71
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 C21H17N5O
MW 355.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.13

Activity Summary

EC50 8 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.17 8.5388 0.7 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.68 nM 9.17 Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... 19666220
Human immunodeficiency virus 1 EC50 = 0.68 nM 9.17 Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells after 4 day... 21049929
Human immunodeficiency virus 1 EC50 = 0.96 nM 9.02 Antiviral activity against HIV1 RTMDR1 infected in human TZM-bl cells assessed a... 19666220
Human immunodeficiency virus 1 EC50 = 0.96 nM 9.02 Antiviral activity against multidrug resistant HIV1 RTMDR containing reverse tra... 21049929
Human immunodeficiency virus 1 EC50 = 1.4 nM 8.85 Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... 19666220
Human immunodeficiency virus 1 EC50 = 1.4 nM 8.85 Antiviral activity against HIV1 21049929
Human immunodeficiency virus 1 EC50 = 15.0 nM 7.82 Antiviral activity against HIV1 3B infected in human MT2 cells assessed as reduc... 21049929
Human immunodeficiency virus 1 EC50 = 390.0 nM 6.41 Antiviral activity against multidrug resistant HIV1 A17 containing reverse trans... 21049929

Literature References

PubMed DOI Target Context # Activities
21049929 10.1021/jm100738d Human immunodeficiency virus 1 7
19666220 10.1016/j.bmcl.2009.07.080 Human immunodeficiency virus 1 3
19666220 10.1016/j.bmcl.2009.07.080 Unchecked 3
21049929 10.1021/jm100738d Unchecked 2
19666220 10.1016/j.bmcl.2009.07.080 MT2 1
19666220 10.1016/j.bmcl.2009.07.080 ADMET 1
21049929 10.1021/jm100738d ADMET 1
21049929 10.1021/jm100738d MT2 1

Data from ChEMBL 36 via Core Engine