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Compound Detail

CHEMBL187074

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CCc1c(C)nc(O)c(N(C)C)c1C(=O)c1cccc(C=C(C#N)C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187074
Phase Preclinical
Structure Type MOL
InChI Key MYXSGAPVWQQOGU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.39
ALogP
6
HBA
1
HBD
101.0
PSA (Ų)
0.65
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 C21H20N4O2
MW 360.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 Inhibitory activity against wild type HIV-1 LAI cell line 15481987

Literature References

PubMed DOI Target Context # Activities
15481987 10.1021/jm0407658 Human immunodeficiency virus 1 5

Data from ChEMBL 36 via Core Engine