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Compound Detail

CHEMBL418812

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O=c1c2cccn2c2ccc(F)cc2n1CC/N=C(\S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418812
Phase Preclinical
Structure Type MOL
InChI Key RASMUIBDADGVHI-UHFFFAOYSA-N
4
Targets
14
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

460.3
MW (Da)
3.95
ALogP
5
HBA
2
HBD
63.7
PSA (Ų)
0.28
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 C19H15BrFN5OS
MW 460.33
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

EC50 6 meas. best 8.4
Ki 6 meas. best 7.54
IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.4 7.95 4.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.54 6.535 29.0 6
C8166
CHEMBL614533
 EC50 7.24 7.1633 57.0 3
CEM-SS
CHEMBL614548
 EC50 7.2 7.2 63.0 1
C8166
CHEMBL614533
 IC50 4.82 4.82 15000.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Inhibition of HIV-1-p24 antigen production in monocyte-macrophages (in vitro ant... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 29.0 nM 7.54 Inhibition of HIV-1 wild-type RT 11462972
Human immunodeficiency virus 1 EC50 = 32.0 nM 7.5 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 40.0 nM 7.4 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
C8166 EC50 = 57.0 nM 7.24 Synergistic antiviral activity with AZT (DDI), against HIV-IIIB in C8166 cells 11462972
CEM-SS EC50 = 63.0 nM 7.2 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
C8166 EC50 = 66.0 nM 7.18 Antiviral activity alone against HIV-IIIB in C8166 cells 11462972
C8166 EC50 = 85.0 nM 7.07 Synergistic antiviral activity of AZT (DDI) with the compound, against HIV-IIIB ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 650.0 nM 6.19 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 700.0 nM 6.16 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1000.0 nM 6.0 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1200.0 nM 5.92 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
C8166 IC50 = 15000.0 nM 4.82 Concentration which results in 50% survival of uninfected untreated control C816... 11462972
Human immunodeficiency virus 1 IC50 = 49000.0 nM 4.31 Inhibition of HIV-1-p24 antigen production in monocyte-macrophages (cytotoxicity... 11462972

Literature References

PubMed DOI Target Context # Activities
11462972 10.1021/jm0010365 Human immunodeficiency virus type 1 reverse transcriptase 6
11462972 10.1021/jm0010365 C8166 4
11462972 10.1021/jm0010365 Unchecked 3
11462972 10.1021/jm0010365 Human immunodeficiency virus 1 3
11462972 10.1021/jm0010365 CEM-SS 2
11462972 10.1021/jm0010365 Mus musculus 1
11462972 10.1021/jm0010365 Daudi 1
11462972 10.1021/jm0010365 NIH3T3 1
11462972 10.1021/jm0010365 ADMET 1

Data from ChEMBL 36 via Core Engine