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Compound Detail

CHEMBL108221

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O=c1c2cccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108221
Phase Preclinical
Structure Type MOL
InChI Key XULBSRLCPNINGW-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

442.3
MW (Da)
3.40
ALogP
5
HBA
2
HBD
63.4
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 C19H16BrN5OS
MW 442.34
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.09

Activity Summary

Ki 6 meas. best 7.24
EC50 1 meas. best 6.42
IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.24 6.5283 58.0 6
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.42 6.42 380.0 1
C8166
CHEMBL614533
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase Ki = 58.0 nM 7.24 Inhibition of HIV-1 wild-type RT 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 = 105.0 nM 6.98 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 112.0 nM 6.95 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus 1 EC50 = 380.0 nM 6.42 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2500.0 nM 5.6 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 4000.0 nM 5.4 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
C8166 IC50 = 17000.0 nM 4.77 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 1
11462972 10.1021/jm0010365 Unchecked 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