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Compound Detail

CHEMBL110091

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O=c1c2cccn2c2ccc(Cl)cc2n1CCNC(=S)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110091
Phase Preclinical
Structure Type MOL
InChI Key NORGAKNCZQAZKT-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

476.8
MW (Da)
4.05
ALogP
5
HBA
2
HBD
63.4
PSA (Ų)
0.44
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 C19H15BrClN5OS
MW 476.79
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.28

Activity Summary

Ki 6 meas. best 7.7
EC50 2 meas. best 8.74
IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 8.74 8.74 1.8 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.7 6.9483 20.0 6
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.21 7.21 61.0 1
C8166
CHEMBL614533
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 1.8 nM 8.74 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 20.0 nM 7.7 Inhibition of HIV-1 wild-type RT 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 20.0 nM 7.7 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus 1 EC50 = 61.0 nM 7.21 Concentration which produces a 50% survival of HIV-1 infected cells relative to ... 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 = 160.0 nM 6.8 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 240.0 nM 6.62 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 = 7000.0 nM 5.16 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 Murine cell line 1
11462972 10.1021/jm0010365 ADMET 1

Data from ChEMBL 36 via Core Engine