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Compound Detail

CHEMBL105976

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S=C(NCCOc1nc2cc(Cl)ccc2n2cccc12)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105976
Phase Preclinical
Structure Type MOL
InChI Key RFZUCSKCTHWLOF-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

476.8
MW (Da)
4.66
ALogP
5
HBA
2
HBD
63.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15BrClN5OS
MW 476.79
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.31

Activity Summary

Ki 7 meas. best 7.28
EC50 1 meas. best 7.6
IC50 1 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.6 7.6 25.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.28 6.975 53.0 6
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 7.16 7.16 70.0 1
C8166
CHEMBL614533
 IC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 25.0 nM 7.6 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 53.0 nM 7.28 Inhibition of HIV-1 wild-type RT 11462972
Human immunodeficiency virus type 1 protease Ki = 70.0 nM 7.16 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 90.0 nM 7.05 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 120.0 nM 6.92 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 120.0 nM 6.92 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 210.0 nM 6.68 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
C8166 IC50 = 93000.0 nM 4.03 Concentration which results in 50% survival of uninfected untreated control C816... 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 2
11462972 10.1021/jm0010365 Human immunodeficiency virus type 1 protease 1
11462972 10.1021/jm0010365 Human immunodeficiency virus 1 1
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