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Compound Detail

CHEMBL240416

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COc1ccc(OC)c(CCNC(=S)Nc2ccc(Br)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240416
Phase Preclinical
Structure Type MOL
InChI Key GNLVRKKIIIVZHZ-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

396.3
MW (Da)
3.39
ALogP
4
HBA
2
HBD
55.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18BrN3O2S
MW 396.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.51

Activity Summary

IC50 7 meas. best 8.3
EC50 5 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.3 6.7533 5.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.55 7.2425 28.0 4
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.38 7.0 42.0 4
ADMET
CHEMBL612558
 EC50 4.05 4.05 89000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 5.0 nM 8.3 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 28.0 nM 7.55 Inhibition of HIV1 3B reverse transcriptase 18996020
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 38.0 nM 7.42 Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D... 20605472
Human immunodeficiency virus 1 EC50 = 42.0 nM 7.38 Antiviral activity against HIV1 3B in MT2 cells assessed as inhibition of viral-... 17317163
Human immunodeficiency virus 1 EC50 = 42.0 nM 7.38 Antiviral activity against HIV1 3B infected in human MT-2 cells assessed as inhi... 20605472
Human immunodeficiency virus 1 EC50 = 48.0 nM 7.32 Antiviral activity against nevirapine-resistant HIV1 3B infected in human MT2 ce... 18996020
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibition of purified recombinant HIV-1 reverse transcriptase 10386942
ADMET IC50 = 100.0 nM 7.0 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibition of recombinant HIV-1 reverse transcriptase 10636251
Human immunodeficiency virus 1 EC50 = 1200.0 nM 5.92 Antiviral activity against nevirapine-resistant HIV1 with reverse transcriptase ... 18996020
ADMET IC50 = 11000.0 nM 4.96 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
ADMET EC50 = 89000.0 nM 4.05 Antioxidant activity was evaluated by measuring the inhibition of oxidation of A... 10636251

Literature References

PubMed DOI Target Context # Activities
10386942 10.1016/s0960-894x(99)00235-8 ADMET 4
18996020 10.1016/j.bmc.2008.10.048 Human immunodeficiency virus 1 2
18996020 10.1016/j.bmc.2008.10.048 MT2 2
18996020 10.1016/j.bmc.2008.10.048 ADMET 2
10386942 10.1016/s0960-894x(99)00235-8 Human immunodeficiency virus type 1 reverse transcriptase 1
10636251 10.1016/s0960-894x(99)00581-8 ADMET 1
10636251 10.1016/s0960-894x(99)00581-8 CCRF-CEM 1
10636251 10.1016/s0960-894x(99)00581-8 NALM-6 1
10636251 10.1016/s0960-894x(99)00581-8 Human immunodeficiency virus type 1 reverse transcriptase 1
17317163 10.1016/j.bmcl.2007.01.107 Human immunodeficiency virus 1 1
17317163 10.1016/j.bmcl.2007.01.107 MT2 1
17317163 10.1016/j.bmcl.2007.01.107 ADMET 1
18996020 10.1016/j.bmc.2008.10.048 Human immunodeficiency virus type 1 reverse transcriptase 1
20605472 10.1016/j.bmc.2010.05.025 Human immunodeficiency virus 1 1
20605472 10.1016/j.bmc.2010.05.025 MT2 1
20605472 10.1016/j.bmc.2010.05.025 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine