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Compound Detail

CHEMBL1917568

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CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2cccc(-c3nnn[nH]3)c2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1917568
Phase Preclinical
Structure Type MOL
InChI Key BHLQOCMEJKRJNP-CXUHLZMHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.74
ALogP
7
HBA
1
HBD
109.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6O2
MW 362.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.24

Activity Summary

EC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 18000.0 nM 4.75 Antiviral activity against HIV1 3B infected in human MT2 cells assessed as inhib... 22014749

Literature References

PubMed DOI Target Context # Activities
22014749 10.1016/j.bmc.2011.09.047 Unchecked 2
22014749 10.1016/j.bmc.2011.09.047 Human immunodeficiency virus 1 1
22014749 10.1016/j.bmc.2011.09.047 MT2 1

Data from ChEMBL 36 via Core Engine