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Compound Detail

CHEMBL296939

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O=C(COc1ccc(Cl)cc1C(=O)c1ccccc1)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296939
Phase Preclinical
Structure Type MOL
InChI Key DTGVSZSMDOMAEB-UHFFFAOYSA-N

Known Names

GF-128590
1
Targets
24
Activities
1
Assay Types
2
PK Parameters
6
Publications
1
Known Names

Molecular Properties

365.8
MW (Da)
4.59
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClNO3
MW 365.82
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.49

Activity Summary

IC50 24 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 7.1329 2.0 24

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.25 hr Mus musculus
T1/2 0.25 hr Mus musculus

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 Antiviral activity against wild type HIV1 in HeLa cells by MAGI assay 18665583
Human immunodeficiency virus 1 IC50 = 3.3 nM 8.48 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase P225H... 18665583
Human immunodeficiency virus 1 IC50 = 5.4 nM 8.27 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase P236L... 18665583
Human immunodeficiency virus 1 IC50 = 8.3 nM 8.08 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase G190E... 18665583
Human immunodeficiency virus 1 IC50 = 13.0 nM 7.89 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K101E... 18665583
Human immunodeficiency virus 1 IC50 = 18.0 nM 7.75 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase V106I... 18665583
Human immunodeficiency virus 1 IC50 = 19.0 nM 7.72 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase V108I... 18665583
Human immunodeficiency virus 1 IC50 = 21.0 nM 7.68 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase L100I... 18665583
Human immunodeficiency virus 1 IC50 = 25.0 nM 7.6 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K103N... 18665583
Human immunodeficiency virus 1 IC50 = 27.0 nM 7.57 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase E138K... 18665583
Human immunodeficiency virus 1 IC50 = 31.0 nM 7.51 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase G190A... 18665583
Human immunodeficiency virus 1 IC50 = 56.0 nM 7.25 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K103N... 18665583
Human immunodeficiency virus 1 IC50 = 122.0 nM 6.91 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase Y188C... 18665583
Human immunodeficiency virus 1 IC50 = 135.0 nM 6.87 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase G190S... 18665583
Human immunodeficiency virus 1 IC50 = 155.0 nM 6.81 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase V106M... 18665583
Human immunodeficiency virus 1 IC50 = 162.0 nM 6.79 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase Y181C... 18665583
Human immunodeficiency virus 1 IC50 = 269.0 nM 6.57 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K103N... 18665583
Human immunodeficiency virus 1 IC50 = 347.0 nM 6.46 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K103N... 18665583
Human immunodeficiency virus 1 IC50 = 638.0 nM 6.2 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase V108I... 18665583
Human immunodeficiency virus 1 IC50 = 661.0 nM 6.18 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K103N... 18665583

Literature References

PubMed DOI Target Context # Activities
18665583 10.1021/jm8004493 Human immunodeficiency virus 1 25
7538590 10.1021/jm00010a010 C8166 2
7538590 10.1021/jm00010a010 Mus musculus 2
7538590 10.1021/jm00010a010 Human immunodeficiency virus type 1 reverse transcriptase 1
7538590 10.1021/jm00010a010 Human immunodeficiency virus 1 1
7538590 10.1021/jm00010a010 MT4 1

Data from ChEMBL 36 via Core Engine