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Compound Detail

CHEMBL363952

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

Basic Information

ChEMBL ID CHEMBL363952
Phase Preclinical
Structure Type MOL
InChI Key ISNRVUMSKJHKEF-JLHYYAGUSA-N
1
Targets
16
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.88
ALogP
5
HBA
1
HBD
77.2
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 C21H23N3O2
MW 349.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.42

Activity Summary

IC50 16 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 7.6681 1.0 16

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Inhibitory activity against wild type HIV-1 LAI cell line 15481987
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 Inhibitory activity against HIV-1 mutant strain 179E 15481987
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Inhibitory activity against HIV-1 mutant strain 103N 15481987
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 Inhibitory activity against HIV-1 mutant strain 106A 15481987
Human immunodeficiency virus 1 IC50 = 4.0 nM 8.4 Inhibitory activity against HIV-1 mutant strain 138K 15481987
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 Inhibitory activity against HIV-1 mutant strain 190A 15481987
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 Inhibitory activity against HIV-1 mutant strain 101E 15481987
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 Inhibitory activity against HIV-1 mutant strain 190S 15481987
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 Inhibitory activity against HIV-1 mutant strain 100I 15481987
Human immunodeficiency virus 1 IC50 = 20.0 nM 7.7 Inhibitory activity against HIV-1 double mutants strain 101E and 103N 15481987
Human immunodeficiency virus 1 IC50 = 40.0 nM 7.4 Inhibitory activity against HIV-1 double mutants strain 100I and 103N 15481987
Human immunodeficiency virus 1 IC50 = 60.0 nM 7.22 Inhibitory activity against HIV-1 mutant strain 181C 15481987
Human immunodeficiency virus 1 IC50 = 200.0 nM 6.7 Inhibitory activity against HIV-1 double mutants strain 103N and 181C 15481987
Human immunodeficiency virus 1 IC50 = 390.0 nM 6.41 Inhibitory activity against HIV-1 mutant strain 188L 15481987
Human immunodeficiency virus 1 IC50 = 1250.0 nM 5.9 Inhibitory activity against HIV-1 mutant strain 227C 15481987
Human immunodeficiency virus 1 IC50 = 1250.0 nM 5.9 Inhibitory activity against HIV-1 double mutants strain 227L and 106A 15481987

Literature References

PubMed DOI Target Context # Activities
15481987 10.1021/jm0407658 Human immunodeficiency virus 1 17

Data from ChEMBL 36 via Core Engine