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

CHEMBL1958265

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
O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1958265
Phase Preclinical
Structure Type MOL
InChI Key IGNJYQFJDSQAGT-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.99
ALogP
7
HBA
4
HBD
106.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N4O3S
MW 352.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.99

Activity Summary

IC50 12 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.05 5.64 900.0 9
Unchecked
CHEMBL612545
 IC50 5.85 5.62 1400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 900.0 nM 6.05 Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1000.0 nM 6.0 Inhibition of RNA-dependent DNA polymerase activity of wild type Human immunodef... 22361685
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1400.0 nM 5.85 Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency vi... 22361685
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of HIV-1 RNA-dependent RNA polymerase 36787657
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency vi... 22361685
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2000.0 nM 5.7 Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as pol... 22361685
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2000.0 nM 5.7 Inhibition of HIV-1 RNase H 36787657
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3200.0 nM 5.5 Inhibition of HIV1 reverse transcriptase-associated DNA polymerase-independent R... 25728026
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3400.0 nM 5.47 Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency vi... 22361685
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3600.0 nM 5.44 Inhibition of ribonuclease H activity of wild type Human immunodeficiency virus ... 22361685
Unchecked IC50 = 6500.0 nM 5.19 Inhibition of ribonuclease H activity of Human immunodeficiency virus 1 reverse ... 22361685
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 9000.0 nM 5.05 Inhibition of ribonuclease H activity of Human immunodeficiency virus 1 reverse ... 22361685

Literature References

PubMed DOI Target Context # Activities
22361685 10.1016/j.ejmech.2012.01.056 Human immunodeficiency virus type 1 reverse transcriptase 6
22361685 10.1016/j.ejmech.2012.01.056 Unchecked 4
25728026 10.1016/j.ejmech.2015.02.032 Human immunodeficiency virus type 1 reverse transcriptase 3
25728026 10.1016/j.ejmech.2015.02.032 No relevant target 1
36787657 10.1016/j.ejmech.2023.115196 Unchecked 1
36787657 10.1016/j.ejmech.2023.115196 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine