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Compound Detail

CHEMBL418833

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Fc1cccc2c1nc(OCC/N=C(\S)Nc1ccc(Br)cn1)c1cccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418833
Phase Preclinical
Structure Type MOL
InChI Key ITEOYMDBIKROSG-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

460.3
MW (Da)
4.56
ALogP
5
HBA
2
HBD
63.8
PSA (Ų)
0.20
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 C19H15BrFN5OS
MW 460.33
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.69

Activity Summary

Ki 6 meas. best 7.54
EC50 2 meas. best 8.54
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 8.54 8.54 2.9 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.7 7.7 20.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.54 6.79 29.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 2.9 nM 8.54 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 29.0 nM 7.54 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
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 = 150.0 nM 6.82 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 300.0 nM 6.52 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 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
Human immunodeficiency virus type 1 reverse transcriptase Ki = 700.0 nM 6.16 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 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