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Compound Detail

CHEMBL105916

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O=c1c2cccn2c2cccc(F)c2n1CC/N=C(\S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105916
Phase Preclinical
Structure Type MOL
InChI Key CAGLBGYLRFBUID-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 -1.59

Activity Summary

EC50 6 meas. best 9.33
Ki 6 meas. best 8.05
IC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 9.33 9.33 0.5 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 8.15 2.0 2
C8166
CHEMBL614533
 EC50 8.7 8.2733 2.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 8.05 7.14 9.0 6
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 0.47 nM 9.33 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Inhibition of HIV-1-p24 antigen production in monocyte-macrophages (in vitro ant... 11462972
C8166 EC50 = 2.0 nM 8.7 Synergistic antiviral activity with AZT (DDI), against HIV-IIIB in C8166 cells 11462972
C8166 EC50 = 3.0 nM 8.52 Synergistic antiviral activity of AZT (DDI) with the compound, against HIV-IIIB ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 9.0 nM 8.05 Inhibition of HIV-1 wild-type RT 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 15.0 nM 7.82 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus 1 EC50 = 25.0 nM 7.6 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
C8166 EC50 = 25.0 nM 7.6 Antiviral activity alone against HIV-IIIB in C8166 cells 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 160.0 nM 6.8 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 170.0 nM 6.77 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 200.0 nM 6.7 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus 1 IC50 = 17000.0 nM 4.77 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 Human immunodeficiency virus 1 3
11462972 10.1021/jm0010365 Unchecked 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