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Compound Detail

CHEMBL320557

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O=c1c2nccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320557
Phase Preclinical
Structure Type MOL
InChI Key YOZNRICYONRPFZ-UHFFFAOYSA-N
4
Targets
12
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

443.3
MW (Da)
2.79
ALogP
6
HBA
2
HBD
76.2
PSA (Ų)
0.47
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 C18H15BrN6OS
MW 443.33
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.08

Activity Summary

Ki 6 meas. best 6.62
EC50 5 meas. best 7.89
IC50 1 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 7.89 7.89 13.0 1
C8166
CHEMBL614533
 EC50 7.18 6.5833 66.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 6.62 6.1383 240.0 6
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.5 6.5 320.0 1
C8166
CHEMBL614533
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 13.0 nM 7.89 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
C8166 EC50 = 66.0 nM 7.18 Synergistic antiviral activity of AZT (DDI) with the compound, against HIV-IIIB ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 240.0 nM 6.62 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 250.0 nM 6.6 Inhibition of HIV-1 wild-type RT 11462972
Human immunodeficiency virus 1 EC50 = 320.0 nM 6.5 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 350.0 nM 6.46 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
C8166 EC50 = 460.0 nM 6.34 Synergistic antiviral activity with AZT (DDI), against HIV-IIIB in C8166 cells 11462972
C8166 EC50 = 588.0 nM 6.23 Antiviral activity alone against HIV-IIIB in C8166 cells 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 = 1400.0 nM 5.85 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 5000.0 nM 5.3 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
C8166 IC50 = 88000.0 nM 4.06 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 4
11462972 10.1021/jm0010365 CEM-SS 2
11462972 10.1021/jm0010365 Unchecked 2
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