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Compound Detail

CHEMBL1632241

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Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1632241
Phase Preclinical
Structure Type MOL
InChI Key XBFITMFGTXDRLA-ONEGZZNKSA-N
1
Targets
10
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
5.74
ALogP
7
HBA
2
HBD
138.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N5O3
MW 425.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.81

Activity Summary

EC50 10 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.42 8.461 0.4 10

Pharmacokinetic Data

Parameter Value Units Species
CL 150.0 mL.min-1.g-1 Homo sapiens
CL 50.0 mL.min-1.g-1 Rattus norvegicus
CL 150.0 mL.min-1.g-1 Homo sapiens
T1/2 0.7833 hr Homo sapiens
T1/2 2.317 hr Rattus norvegicus
T1/2 0.7967 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.38 nM 9.42 Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells after 4 day... 21049929
Human immunodeficiency virus 1 EC50 = 0.63 nM 9.2 Antiviral activity against HIV-1 NL4-3 infected in human TZM-bl cells assessed a... 22856541
Human immunodeficiency virus 1 EC50 = 0.87 nM 9.06 Antiviral activity against multidrug resistant HIV1 RTMDR containing reverse tra... 21049929
Human immunodeficiency virus 1 EC50 = 0.87 nM 9.06 Antiviral activity against multi-reverse transcriptase-resistant Human immunodef... 22406117
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against multidrug-resistant HIV-1 RTMDR infected in human TZM... 22856541
Human immunodeficiency virus 1 EC50 = 10.8 nM 7.97 Antiviral activity against Human immunodeficiency virus 1 harboring reverse tran... 22406117
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV-1 harboring reverse transcriptase K101E mutant in... 22856541
Human immunodeficiency virus 1 EC50 = 11.3 nM 7.95 Antiviral activity against Human immunodeficiency virus 1 harboring reverse tran... 22406117
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against HIV-1 harboring reverse transcriptase E138K mutant in... 22856541
Human immunodeficiency virus 1 EC50 = 95.0 nM 7.02 Antiviral activity against multidrug resistant HIV1 A17 containing reverse trans... 21049929

Literature References

PubMed DOI Target Context # Activities
22856541 10.1021/jm3007678 Human immunodeficiency virus 1 7
21049929 10.1021/jm100738d Human immunodeficiency virus 1 6
22406117 10.1016/j.bmcl.2012.02.055 Liver microsomes 4
22406117 10.1016/j.bmcl.2012.02.055 Human immunodeficiency virus 1 3
22856541 10.1021/jm3007678 No relevant target 3
21049929 10.1021/jm100738d Unchecked 2
22856541 10.1021/jm3007678 Liver microsomes 2
21049929 10.1021/jm100738d ADMET 1
21049929 10.1021/jm100738d MT2 1
22856541 10.1021/jm3007678 Unchecked 1
22856541 10.1021/jm3007678 Caco-2 1
22856541 10.1021/jm3007678 ADMET 1

Data from ChEMBL 36 via Core Engine