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Compound Detail

CHEMBL366692

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CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366692
Phase Preclinical
Structure Type MOL
InChI Key IJQCYLWHJXNYTD-UHFFFAOYSA-N
1
Targets
48
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.16
ALogP
3
HBA
1
HBD
53.2
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 C19H24N2O2
MW 312.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.65

Activity Summary

IC50 48 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 7.684 2.0 48

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 In vitro inhibitory concentration against HIV V179E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 Inhibitory activity against HIV-1 mutant strain 179E 15481987
Human immunodeficiency virus 1 IC50 = 2.51 nM 8.6 Antiviral activity against HIV1 HXB2 harboring 179E mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 4.0 nM 8.4 In vitro inhibitory concentration against HIV LAI cell line 15771439
Human immunodeficiency virus 1 IC50 = 4.0 nM 8.4 In vitro inhibitory concentration against HIV G190S mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 4.0 nM 8.4 Inhibitory activity against wild type HIV-1 LAI cell line 15481987
Human immunodeficiency virus 1 IC50 = 4.0 nM 8.4 Inhibitory activity against HIV-1 mutant strain 190S 15481987
Human immunodeficiency virus 1 IC50 = 3.98 nM 8.4 Antiviral activity against HIV1 HXB2 harboring 190S mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 3.98 nM 8.4 Antiviral activity against HIV-1 LAI harboring wild type reverse transcriptase i... 19645483
Human immunodeficiency virus 1 IC50 = 5.0 nM 8.3 Inhibitory activity against HIV-1 mutant strain 138K 15481987
Human immunodeficiency virus 1 IC50 = 5.0 nM 8.3 In vitro inhibitory concentration against HIV E138K mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 Inhibitory activity against HIV-1 mutant strain 106A 15481987
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 In vitro inhibitory concentration against HIV V106A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 In vitro inhibitory concentration against HIV L100I mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 Inhibitory activity against HIV-1 mutant strain 100I 15481987
Human immunodeficiency virus 1 IC50 = 6.31 nM 8.2 Antiviral activity against HIV1 HXB2 harboring 106A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 6.31 nM 8.2 Antiviral activity against HIV1 HXB2 harboring 100I mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 6.31 nM 8.2 Antiviral activity against HIV1 HXB2 harboring 138K mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 In vitro inhibitory concentration against HIV K101E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 7.94 nM 8.1 Antiviral activity against HIV1 HXB2 harboring 101E mutant reverse transcriptase... 19645483

Literature References

PubMed DOI Target Context # Activities
15771439 10.1021/jm0408621 Human immunodeficiency virus 1 17
15481987 10.1021/jm0407658 Human immunodeficiency virus 1 17
19645483 10.1021/jm900802y Human immunodeficiency virus 1 16
19645483 10.1021/jm900802y Unchecked 1

Data from ChEMBL 36 via Core Engine