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Compound Detail

CHEMBL316514

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O=c1c2cccn2c2c(F)cc(F)cc2n1CC/N=C(\S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316514
Phase Preclinical
Structure Type MOL
InChI Key WMPFAYZWJLDESC-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

478.3
MW (Da)
4.09
ALogP
5
HBA
2
HBD
63.7
PSA (Ų)
0.26
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 C19H14BrF2N5OS
MW 478.32
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.64

Activity Summary

Ki 5 meas. best 7.66
EC50 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.66 6.866 22.0 5
CEM-SS
CHEMBL614548
 EC50 7.07 7.07 85.0 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 = 22.0 nM 7.66 Inhibition of HIV-1 wild-type RT 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 30.0 nM 7.52 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
CEM-SS EC50 = 85.0 nM 7.07 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 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 = 450.0 nM 6.35 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1600.0 nM 5.8 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 5
11462972 10.1021/jm0010365 CEM-SS 2
11462972 10.1021/jm0010365 Human immunodeficiency virus type 1 protease 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
11462972 10.1021/jm0010365 Unchecked 1

Data from ChEMBL 36 via Core Engine