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Compound Detail

CHEMBL107099

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O=c1c2cccn2c2c(F)cccc2n1CC/N=C(\S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107099
Phase Preclinical
Structure Type MOL
InChI Key ZBBQEKIXWQOPJQ-UHFFFAOYSA-N
4
Targets
9
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 -1.58

Activity Summary

Ki 6 meas. best 7.4
EC50 2 meas. best 8.72
IC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 8.72 8.72 1.9 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.4 6.645 40.0 6
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.7 6.7 200.0 1
C8166
CHEMBL614533
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 1.9 nM 8.72 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 40.0 nM 7.4 Inhibition of HIV-1 wild-type RT 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 60.0 nM 7.22 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 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 = 400.0 nM 6.4 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 800.0 nM 6.1 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 900.0 nM 6.05 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
C8166 IC50 = 21000.0 nM 4.68 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 CEM-SS 2
11462972 10.1021/jm0010365 Unchecked 2
11462972 10.1021/jm0010365 C8166 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