lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase C281S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Carbamate kinase (SINGLE PROTEIN), Giardia intestinalis
UniProt: O97438
Assay: Inhibition of Giardia lamblia carbamate Kinase preincubated for 15 mins followed by ADP and carbamate phosphate addition and measured after 20 mins by ATPLite reagent based luminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 37999.7 nM (pChEMBL 4.420000076293945)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]endhothelin-1 from human ETA receptor stably expressed in CHO cells Membrane assessed as inhibition constant at 25 degC incubated for 4 hrs by saturation binding assay
Measurement: Ki = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21(DE3) using Dabcy-FTLKGGAPTKVTE-Edans-NH2 as substrate by multilabel plate reader analysis
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]endhothelin-3 from human ETB receptor stably expressed in CHO cells Membrane assessed as inhibition constant at 25 degC incubated for 4 hrs by saturation binding assay
Measurement: Ki = 423.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to displace endothelin ([125I]ET1) from human Endothelin A receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 22961 nM (pChEMBL 4.639999866485596)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace endothelin ([125I]ET1) from human Endothelin B receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 16261.9 nM (pChEMBL 4.789999961853027)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 17492.8 nM (pChEMBL 4.760000228881836)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Receptor binding affinity was determined in a radioligand binding assay against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 = 14243.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for in vitro functional inhibitory potency for prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Compound was evaluated for in vitro functional inhibitory potency for prevention of sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptors)
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11941.3 nM (pChEMBL 4.920000076293945)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 22428.5 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake in membrane vesicle from Bsep-expressing Sf9-cell
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Mca-AVLQSGFR-K(Dnp)K as substrate by fluorescence based assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of [125I]ET-1 from rat ETB receptor after 1 hr by Lowry method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 PL protease using Ub-AFC incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
InChIKey: GJPICJJJRGTNOD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125I]ET-1 from rat ETA receptor after 1 hr by Lowry method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 551.63, ALogP 4.2, HBA 10, HBD 2, PSA 145.65, QED 0.29
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of recombinant MERS-CoV PL protease using Ub-AFC incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2218.3 nM (pChEMBL 5.650000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1446.8 nM (pChEMBL 5.840000152587891)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 25734.2 nM (pChEMBL 4.590000152587891)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 7564 nM (pChEMBL 5.119999885559082)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 19031.4 nM (pChEMBL 4.71999979019165)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 14961.3 nM (pChEMBL 4.829999923706055)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate by colorimetric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11884
Assay: Inhibition of recombinant rat ALDH activity in liver mitochondria
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 85030 nM (pChEMBL 4.070000171661377)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57
Compound (SMILES): CCN(CC)C(=S)SSC(=S)N(CC)CC
InChIKey: AUZONCFQVSMFAP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.55, ALogP 3.62, HBA 4, HBD 0, PSA 6.48, QED 0.57