lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc2o/c(=N\O)c(C(=O)Nc3ccccc3OC)cc2c1
InChIKey: IZZSFWUMXUKOFI-ZZEZOPTASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.34, ALogP 2.99, HBA 6, HBD 2, PSA 93.29, QED 0.56
Compound (SMILES): CCN(CC)CCNc1ccc(CO)c2oc3cc(Cl)ccc3c(=O)c12
InChIKey: SXELCCLTOPMSOW-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91189 nM (pChEMBL 4.039999961853027)
Descriptors: MW 374.87, ALogP 3.85, HBA 5, HBD 2, PSA 65.71, QED 0.61
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: NIDAQOVXERMPRS-ZHACJKMWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 264.28, ALogP 3.61, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@@H](OC(=O)NCc2ccccc2F)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: HFEXDBSTBFDGHH-YLJHYDRVSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49741 nM (pChEMBL 4.302999973297119)
Descriptors: MW 721.74, ALogP 3.07, HBA 10, HBD 2, PSA 158.04, QED 0.22
Compound (SMILES): CCc1ccc2nc(N3CCCC3)cc(C)c2c1.O=C(O)C(F)(F)F
InChIKey: MBFFRMGBCNIZQR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibitors of the transient receptor potential cation channel C4 (TRPC4) in TRPC6 expressing cells: MPD Assay CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256, AID2601]
Measurement: IC50  14100 nM (pChEMBL 4.85099983215332)
Descriptors: MW 240.35, ALogP 3.71, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NESAYAUVALVXLY-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5375 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.78, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-QPHSKYNGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3c(F)cccc3F)n2)cc1
InChIKey: MQHLOKQFQCSDQR-RMKNXTFCSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.26, ALogP 4.32, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-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 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of gld-1: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the HIV Rev protein-RRE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2290 (Summary (gld-1 inhibitors)), 2280 (Primary screen (gld-1 inhibitors in singlicate))]
Measurement: IC50 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc2o/c(=N\O)c(C(=O)Nc3ccccc3OC)cc2c1
InChIKey: IZZSFWUMXUKOFI-ZZEZOPTASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.34, ALogP 2.99, HBA 6, HBD 2, PSA 93.29, QED 0.56
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: NIDAQOVXERMPRS-ZHACJKMWSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 264.28, ALogP 3.61, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@@H](OC(=O)NCc2ccccc2F)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: HFEXDBSTBFDGHH-YLJHYDRVSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  4512 nM (pChEMBL 5.3460001945495605)
Descriptors: MW 721.74, ALogP 3.07, HBA 10, HBD 2, PSA 158.04, QED 0.22
Compound (SMILES): COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NESAYAUVALVXLY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 355.78, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-QPHSKYNGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3c(F)cccc3F)n2)cc1
InChIKey: MQHLOKQFQCSDQR-RMKNXTFCSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 302.26, ALogP 4.32, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc2o/c(=N\O)c(C(=O)Nc3ccccc3OC)cc2c1
InChIKey: IZZSFWUMXUKOFI-ZZEZOPTASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.34, ALogP 2.99, HBA 6, HBD 2, PSA 93.29, QED 0.56
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: NIDAQOVXERMPRS-ZHACJKMWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 264.28, ALogP 3.61, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): C#CCN(C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@@H](OC(=O)NCc2ccccc2F)Cn2c(=O)ccc(=O)n21)S(=O)(=O)c1ccc(C)cc1
InChIKey: HFEXDBSTBFDGHH-YLJHYDRVSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 721.74, ALogP 3.07, HBA 10, HBD 2, PSA 158.04, QED 0.22
Compound (SMILES): COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NESAYAUVALVXLY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 355.78, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-QPHSKYNGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3c(F)cccc3F)n2)cc1
InChIKey: MQHLOKQFQCSDQR-RMKNXTFCSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 302.26, ALogP 4.32, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 10872 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: NIDAQOVXERMPRS-ZHACJKMWSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 264.28, ALogP 3.61, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NESAYAUVALVXLY-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.78, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OC[C@@H](O)COCc2ccco2)cc1
InChIKey: OQCFXCFCTBPZFC-QPHSKYNGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 548.64, ALogP 4.67, HBA 8, HBD 1, PSA 110.8, QED 0.21
Compound (SMILES): Fc1ccc(/C=C/c2noc(-c3c(F)cccc3F)n2)cc1
InChIKey: MQHLOKQFQCSDQR-RMKNXTFCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 302.26, ALogP 4.32, HBA 3, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 315.5 nM (pChEMBL 6.5)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 4447 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 2755 nM (pChEMBL 5.559999942779541)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)CC1
InChIKey: GSLMHCIDVZVFAJ-MWAVMZGNSA-N
Target: General amino acid permease AGP1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25376
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically AGP1 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488790, AID488818]
Measurement: EC50 = 4608 nM (pChEMBL 5.340000152587891)
Descriptors: MW 449.56, ALogP 5.24, HBA 5, HBD 0, PSA 60.7, QED 0.3
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 4034 nM (pChEMBL 5.389999866485596)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: NMBZWZAYUOJWRS-ZMOGYAJESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 455.31, ALogP 4.51, HBA 5, HBD 2, PSA 80.15, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 34430 nM (pChEMBL 4.460000038146973)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: PSFGEHOWPXFVCJ-XSFVSMFZSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 352.44, ALogP 2.83, HBA 7, HBD 2, PSA 76.88, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: QJTDQWXWOIYYOT-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 4231 nM (pChEMBL 5.369999885559082)
Descriptors: MW 378.88, ALogP 3.44, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1CSc1ccc(NC(C)=O)cc1
InChIKey: DWYMDWVNEIIEHC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 539.66, ALogP 6.42, HBA 6, HBD 3, PSA 90.9, QED 0.22
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)nc21
InChIKey: UIGTVZYNEARHJE-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 496.55, ALogP 1.36, HBA 9, HBD 2, PSA 129.89, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1.Cl
InChIKey: JVYSYYFTOSKRRY-ZXRBMNSTSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.54, ALogP 2.02, HBA 6, HBD 3, PSA 104.86, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: LNAQJWDVDQVPBT-ZEQRLZLVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  42890 nM (pChEMBL 4.368000030517578)
Descriptors: MW 581.32, ALogP 6.95, HBA 3, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: KKPBCFYWBYRBOL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CC(=O)n1nc(-c2ccccc2)cc1-c1ccccc1
InChIKey: LEZLHOKJTQXBOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67460 nM (pChEMBL 4.171000003814697)
Descriptors: MW 262.31, ALogP 3.88, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CC(C)c1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1
InChIKey: JYSUGASVTMZFAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 254.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 378.47, ALogP 4.46, HBA 4, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ncn(C)c1C(=O)N(CC)CC
InChIKey: ZVKYDSLFRAGNTQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 280.37, ALogP 1.38, HBA 4, HBD 0, PSA 58.44, QED 0.79
Compound (SMILES): CCCc1nnc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIKey: VPEGOZPEWSTGEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 346.41, ALogP 1.24, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): N#CC(C#N)=Cc1cccn1S(=O)(=O)c1ccc(F)cc1F
InChIKey: ZTOAVVAYMGENGA-UHFFFAOYSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.29, ALogP 2.43, HBA 5, HBD 0, PSA 86.65, QED 0.81
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1cccc(F)c1
InChIKey: NJUILUQWXBEVHN-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1cc(C)c(C#N)c(Oc2ccc(F)cc2)n1
InChIKey: ZEMVGGBUGZVYQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.25, ALogP 3.5, HBA 3, HBD 0, PSA 45.91, QED 0.81
Compound (SMILES): CCn1c(/C=C/Nc2ccccc2)[n+](CC)c2cc(Cl)ccc21.[I-]
InChIKey: IROAKCABOAGFTK-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 326.85, ALogP 4.7, HBA 2, HBD 1, PSA 20.84, QED 0.67
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2C(C)CCCC2C)C(=O)CO3)CC1
InChIKey: SJSHWGRDOKRYTO-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13521.83 nM (pChEMBL 4.86899995803833)
Descriptors: MW 520.7, ALogP 2.6, HBA 6, HBD 1, PSA 99.26, QED 0.53
Compound (SMILES): S=C(NCc1ccccc1)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: VPRVJMYDJILUPO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.52, ALogP 5.19, HBA 3, HBD 1, PSA 26.19, QED 0.44
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCn3ccnc3)ccc12
InChIKey: SJTXGLDDFQWCCG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 383.45, ALogP 2.84, HBA 6, HBD 1, PSA 86.36, QED 0.45
Compound (SMILES): Clc1ccc(Nc2ccccc2/N=c2\ssnc2Cl)cc1
InChIKey: GYYBWSQDRQHHRP-JXAWBTAJSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.29, ALogP 5.49, HBA 5, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): COc1ccccc1-c1cc(C(=O)O)c2c(=O)n(C)c(=O)n(Cc3ccccc3)c2n1
InChIKey: QLZGXRBPWGQEBL-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6031 nM (pChEMBL 5.21999979019165)
Descriptors: MW 417.42, ALogP 2.52, HBA 7, HBD 1, PSA 103.42, QED 0.54
Compound (SMILES): O=C1c2cccc(NCCNCCO)c2C(=O)c2cccc(NCCNCCO)c21
InChIKey: ZDHVBUZVBKISRJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  41250 nM (pChEMBL 4.385000228881836)
Descriptors: MW 412.49, ALogP 0.45, HBA 8, HBD 6, PSA 122.72, QED 0.24
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: UJGLINDXUJHLBI-WGARJPEWSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 447.49, ALogP 3.8, HBA 6, HBD 3, PSA 109.25, QED 0.36
Compound (SMILES): Cl.O=C1CN=C(Nc2cccc(C(F)(F)F)c2)N1C1CCCC1
InChIKey: RVMCQMJPSSFHPF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 311.31, ALogP 3.26, HBA 3, HBD 1, PSA 44.7, QED 0.91