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

CHEMBL2096760

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
C/C(C#N)=C/c1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2096760
Phase Preclinical
Structure Type MOL
InChI Key ACBYVLBXWQRIRC-GDNBJRDFSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
5.38
ALogP
6
HBA
2
HBD
97.4
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N6
MW 380.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

EC50 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.1 8.225 0.8 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.8 nM 9.1 Effective concentration for the inhibition of wild type human immunodeficiency v... 15771449
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Effective concentration against human immunodeficiency virus type 1 mutated at 2... 15771449
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Effective concentration against human immunodeficiency virus type 1 mutated at 2... 15771449
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 31.6 nM 7.5 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449
Human immunodeficiency virus 1 EC50 = 31.6 nM 7.5 Effective concentration against human immunodeficiency virus type 1 mutated at 1... 15771449

Literature References

PubMed DOI Target Context # Activities
15771449 10.1021/jm040838n Human immunodeficiency virus 1 10
15771449 10.1021/jm040838n ADMET 1

Data from ChEMBL 36 via Core Engine