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Compound Detail

CHEMBL107535

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O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107535
Phase Preclinical
Structure Type MOL
InChI Key XRESPDQVPMSLGC-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 -2.12

Activity Summary

Ki 6 meas. best 8.05
EC50 5 meas. best 8.28
IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 8.28 8.28 5.2 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 8.05 7.0433 9.0 6
C8166
CHEMBL614533
 EC50 7.82 7.3433 15.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.91 6.91 124.0 1
C8166
CHEMBL614533
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 5.2 nM 8.28 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 9.0 nM 8.05 Inhibition of HIV-1 wild-type RT 11462972
C8166 EC50 = 15.0 nM 7.82 Synergistic antiviral activity of AZT (DDI) with the compound, against HIV-IIIB ... 11462972
C8166 EC50 = 50.0 nM 7.3 Synergistic antiviral activity with AZT (DDI), against HIV-IIIB in C8166 cells 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 50.0 nM 7.3 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 95.0 nM 7.02 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus 1 EC50 = 124.0 nM 6.91 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
C8166 EC50 = 124.0 nM 6.91 Antiviral activity alone against HIV-IIIB in C8166 cells 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 130.0 nM 6.89 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 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 400.0 nM 6.4 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
C8166 IC50 = 11000.0 nM 4.96 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 Homo sapiens 1

Data from ChEMBL 36 via Core Engine