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Compound Detail

CHEMBL188580

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

Basic Information

ChEMBL ID CHEMBL188580
Phase Preclinical
Structure Type MOL
InChI Key DHWAWTGDHNVTPK-UHFFFAOYSA-N
1
Targets
15
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.83
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O2
MW 309.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.11

Activity Summary

IC50 15 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 7.788 2.0 15

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 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 190S 15481987
Human immunodeficiency virus 1 IC50 = 4.0 nM 8.4 Inhibitory activity against HIV-1 mutant strain 179E 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 = 5.0 nM 8.3 Inhibitory activity against HIV-1 mutant strain 190A 15481987
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 Inhibitory activity against HIV-1 mutant strain 103N 15481987
Human immunodeficiency virus 1 IC50 = 7.0 nM 8.15 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 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 = 30.0 nM 7.52 Inhibitory activity against HIV-1 double mutants strain 100I and 103N 15481987
Human immunodeficiency virus 1 IC50 = 40.0 nM 7.4 Inhibitory activity against HIV-1 mutant strain 181C 15481987
Human immunodeficiency virus 1 IC50 = 50.0 nM 7.3 Inhibitory activity against HIV-1 double mutants strain 227L and 106A 15481987
Human immunodeficiency virus 1 IC50 = 110.0 nM 6.96 Inhibitory activity against HIV-1 double mutants strain 103N and 181C 15481987
Human immunodeficiency virus 1 IC50 = 220.0 nM 6.66 Inhibitory activity against HIV-1 mutant strain 227C 15481987
Human immunodeficiency virus 1 IC50 = 390.0 nM 6.41 Inhibitory activity against HIV-1 mutant strain 188L 15481987

Literature References

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

Data from ChEMBL 36 via Core Engine