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

CHEMBL1923492

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
N#C/C=C/c1cc(F)cc(Oc2ccc(F)cc2OCCn2ccc(=O)[nH]c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923492
Phase Preclinical
Structure Type MOL
InChI Key USRHSVZSPKDGMT-OWOJBTEDSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
3.22
ALogP
6
HBA
1
HBD
97.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F2N3O4
MW 411.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.97

Activity Summary

EC50 11 meas. best 9.49
IC50 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.49 8.2509 0.3 11
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.66 8.615 2.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.32 nM 9.49 Antiviral activity against Human immunodeficiency virus 1 3B infected in human M... 22081993
Human immunodeficiency virus 1 EC50 = 0.32 nM 9.49 Antiviral activity against Human immunodeficiency virus 1 NL4.3 infected in huma... 22081993
Human immunodeficiency virus 1 EC50 = 0.32 nM 9.49 Antiviral activity against wild type HIV1 3B infected in human MT2 cells assesse... 25408842
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV-1 X4 expressing wild-type reverse transcriptase i... 26487915
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV-1 X4 expressing reverse transcriptase K101P mutan... 26487915
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2.2 nM 8.66 Inhibition of HIV-1 reverse transcriptase K101P mutant by fluorescence assay 26487915
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2.7 nM 8.57 Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay 26487915
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Antiviral activity against HIV-1 X4 expressing reverse transcriptase Y181C mutan... 26487915
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against Human immunodeficiency virus 1 NL4.3 reverse transcri... 22081993
Human immunodeficiency virus 1 EC50 = 16.0 nM 7.8 Antiviral activity against wild type HIV1 harboring reverse transcriptase Y181C ... 25408842
Human immunodeficiency virus 1 EC50 = 85.0 nM 7.07 Antiviral activity against Human immunodeficiency virus 1 NL4.3 reverse transcri... 22081993
Human immunodeficiency virus 1 EC50 = 85.0 nM 7.07 Antiviral activity against wild type HIV1 harboring reverse transcriptase K103N/... 25408842
Human immunodeficiency virus 1 EC50 = 89.0 nM 7.05 Antiviral activity against HIV-1 X4 expressing reverse transcriptase K103N mutan... 26487915

Literature References

PubMed DOI Target Context # Activities
22081993 10.1021/jm201134m Human immunodeficiency virus 1 4
26487915 10.1021/acsmedchemlett.5b00254 Human immunodeficiency virus 1 4
25408842 10.1021/ml5003713 Human immunodeficiency virus 1 3
22081993 10.1021/jm201134m MT2 2
26487915 10.1021/acsmedchemlett.5b00254 Human immunodeficiency virus type 1 reverse transcriptase 2
25408842 10.1021/ml5003713 MT2 1
25408842 10.1021/ml5003713 No relevant target 1
26487915 10.1021/acsmedchemlett.5b00254 Unchecked 1
26487915 10.1021/acsmedchemlett.5b00254 ADMET 1
26487915 10.1021/acsmedchemlett.5b00254 No relevant target 1
27485603 10.1016/j.bmc.2016.07.039 No relevant target 1

Data from ChEMBL 36 via Core Engine