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

CHEMBL81319

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
CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cc[nH]c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81319
Phase Preclinical
Structure Type MOL
InChI Key GNMFKYCBSKMWKN-UHFFFAOYSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.22
ALogP
4
HBA
1
HBD
65.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N5O
MW 319.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.92

Activity Summary

IC50 14 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.52 7.01 30.0 13
C8166
CHEMBL614533
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 30.0 nM 7.52 Inhibitory concentration against HIV-1 wild type Reverse transcriptase (RT) 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 33.0 nM 7.48 Inhibitory concentration against HIV-1 wild type reverse transcriptase 9240358
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT) 7490732
C8166 IC50 = 40.0 nM 7.4 Inhibitory concentration against cell culture of Human T-cell line c8166 infecte... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibitory concentration against mutant reverse transcriptase of K103N was deter... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibitory concentration against HIV-1 mutant Y181C reverse transcriptase 9240358
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibition against HIV-1 mutant K103N reverse transcriptase at 1 mM 9240358
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 70.0 nM 7.16 Inhibitory concentration against mutant reverse transcriptase of E138K was deter... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibitory concentration against HIV-1 mutant Y188L reverse transcriptase 9240358
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 130.0 nM 6.89 Inhibitory concentration against mutant reverse transcriptase of P236L was deter... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 130.0 nM 6.89 Inhibition against HIV-1 mutant P236L reverse transcriptase at 1 mM 9240358
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 320.0 nM 6.5 Inhibition against HIV-1 mutant G190A reverse transcriptase at 1 mM 9240358
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 410.0 nM 6.39 Inhibitory concentration against mutant reverse transcriptase of L100I was deter... 7490732
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1000.0 nM 6.0 Inhibition against HIV-1 mutant V106A reverse transcriptase at 1 mM 9240358

Literature References

PubMed DOI Target Context # Activities
9240358 10.1021/jm960837y Human immunodeficiency virus type 1 reverse transcriptase 10
7490732 10.1021/jm00024a010 Human immunodeficiency virus type 1 reverse transcriptase 6
7490732 10.1021/jm00024a010 C8166 1

Data from ChEMBL 36 via Core Engine