lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: XVZGGBMIHMNKKL-QGMBQPNBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.23, ALogP 3.82, HBA 6, HBD 1, PSA 55.96, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cccc(N/N=C/c2ccncc2)c1
InChIKey: WNQDZWBRSCRHEM-MSKUYSOUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.38, ALogP 2.69, HBA 6, HBD 2, PSA 91.63, QED 0.53
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OCC
InChIKey: VHZBDPMZKBVGLS-CIAFOILYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.28, ALogP 4.56, HBA 5, HBD 2, PSA 80.15, QED 0.35
Compound (SMILES): CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)cc1
InChIKey: RNSWRCPMFKAFSC-UXEFFTOFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.38, ALogP 3.32, HBA 6, HBD 1, PSA 63.02, QED 0.75
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1nc2ccccc2n1C
InChIKey: OUTUVHKPTSVOEZ-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 3.11, HBA 5, HBD 2, PSA 79.51, QED 0.57
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccccc3O)nc2O)cc1OC
InChIKey: HNDKVDKUPQTCKF-RGVLZGJSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.39, ALogP 2.34, HBA 9, HBD 3, PSA 121.98, QED 0.42
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1O
InChIKey: YOJIHZDMXCCNAY-VCHYOVAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.36, ALogP 1.89, HBA 6, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccn1
InChIKey: MCKJRILDSVIIPC-LICLKQGHSA-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 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.16, ALogP 3.43, HBA 4, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2C1c1ccccn1
InChIKey: UJPRDAUKHNVEHP-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 3.7, HBA 5, HBD 1, PSA 71.78, QED 0.84
Compound (SMILES): Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(O)c1
InChIKey: DDGSJRFLFFVFST-DJKKODMXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.74, ALogP 3.75, HBA 5, HBD 3, PSA 77.74, QED 0.51
Compound (SMILES): N#C/C(=N\O)c1nc(-c2ccccc2)cs1
InChIKey: LFKRLVXIDDBPMG-NTEUORMPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 229.26, ALogP 2.51, HBA 5, HBD 1, PSA 69.27, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/C=C(/O)c2cccc3ccccc23)c(Br)c1
InChIKey: SKZVDQQBQYFUBO-WOEXBRBNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.23, ALogP 5.81, HBA 4, HBD 1, PSA 75.73, QED 0.26
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2cccs2)c2ccccc21
InChIKey: IPCVPJRZGKXKLR-CXUHLZMHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc3c(c2)OCO3)=C(O)C1
InChIKey: XUUKAQMMBQGWIN-CAOOACKPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.32, ALogP 3.32, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): Fc1ccc(N/N=C2/CCSc3sccc32)c(F)c1
InChIKey: XGSSHFUSSWLWTF-WJDWOHSUSA-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.37, ALogP 4.34, HBA 4, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)o1
InChIKey: JQZACSJTVRZTBZ-SCDVKCJHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 438.23, ALogP 3.52, HBA 8, HBD 2, PSA 135.79, QED 0.34
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccc(N(C)C)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: IGIJYSJRSGLAGQ-DHRITJCHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 448.48, ALogP 3.32, HBA 6, HBD 3, PSA 124.23, QED 0.38
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1cccs1
InChIKey: IEXVIZYMDZIMLI-OQLLNIDSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.4, ALogP 3.78, HBA 5, HBD 1, PSA 30.18, QED 0.58
Compound (SMILES): O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccs1
InChIKey: PCAVFRFGCNGWOJ-FXBPSFAMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.29, ALogP 4.36, HBA 3, HBD 0, PSA 45.03, QED 0.72
Compound (SMILES): Cc1snc(S(=O)(=O)/C(C#N)=N/Nc2cccc(C(F)(F)F)c2)c1C#N
InChIKey: LSRXUJYKGSBXMB-CIAFOILYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  7530 nM (pChEMBL 5.123000144958496)
Descriptors: MW 399.38, ALogP 3.06, HBA 8, HBD 1, PSA 119, QED 0.48
Compound (SMILES): CCOC(=O)N/N=C/c1c(C)nn(-c2ccccc2Cl)c1Cl
InChIKey: WMDJBMOPWXYAEA-CAOOACKPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.2, ALogP 3.57, HBA 5, HBD 1, PSA 68.51, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1)c1ccc(Br)cc1
InChIKey: PLKZSXWYWHHJJF-CVKSISIWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.33, ALogP 5.34, HBA 4, HBD 1, PSA 63.58, QED 0.31
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCn2ccnc2)cc1C
InChIKey: MPCUQHIXOGXGKI-LVWGJNHUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.53, ALogP 4.75, HBA 6, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC
InChIKey: KOYGLTLBUXYMNL-AFUMVMLFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.53, ALogP 3.89, HBA 11, HBD 2, PSA 120.6, QED 0.27
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1
InChIKey: NKWPBRYGMGISJO-FSJBWODESA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.44, ALogP 2.07, HBA 11, HBD 2, PSA 155.57, QED 0.3
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cccc(F)c2)cc1.O=S(=O)(O)O
InChIKey: NVZUMAIXPLCDQJ-QOVZSLTQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.25, ALogP 2.97, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CCCC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: LSOXQELUAOQYEX-HZHRSRAPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.47, ALogP 4.13, HBA 6, HBD 2, PSA 101.98, QED 0.44
Compound (SMILES): CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: VGGCOZIFLBHMBZ-BWJHVJOTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 1.78, HBA 7, HBD 3, PSA 90.34, QED 0.59
Compound (SMILES): N#C/C(=C(\O)c1ccco1)c1ccccn1
InChIKey: JWQXPSXKAAAUQN-FMIVXFBMSA-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 212.21, ALogP 2.62, HBA 4, HBD 1, PSA 70.05, QED 0.61
Compound (SMILES): Cc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c(C)n1-c1ccccc1
InChIKey: IDGMVEGBYYRCQP-ZVBGSRNCSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.37, ALogP 2.82, HBA 8, HBD 2, PSA 124.26, QED 0.41
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC1CCCCC1)C2c1ccc(N(C)C)cc1
InChIKey: PYAFGMDQCGMELX-WEMUOSSPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.61, ALogP 5.08, HBA 7, HBD 1, PSA 88.43, QED 0.36
Compound (SMILES): CCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: HGDFCODWMVUDAB-GZTJUZNOSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.38, ALogP 2.97, HBA 6, HBD 1, PSA 85.19, QED 0.38
Compound (SMILES): COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2Cl)cc1
InChIKey: YVXHVLBOGQOTLO-FSJBWODESA-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 416.91, ALogP 4.66, HBA 4, HBD 2, PSA 50.58, QED 0.35
Compound (SMILES): CN(C)c1cccc(C(=O)N/N=C/c2ccccc2F)c1
InChIKey: SYHIEICQBFXOKW-WOJGMQOQSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67568 nM (pChEMBL 4.170000076293945)
Descriptors: MW 285.32, ALogP 2.66, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2ccncc2)c1)c1ccncc1
InChIKey: FELFCHBSXPIIOG-FEZYOMQXSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 372.43, ALogP 3.47, HBA 6, HBD 2, PSA 91.63, QED 0.51
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)ccc1O
InChIKey: KMRZQVQQCMUBDG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 395.43, ALogP 4.1, HBA 5, HBD 2, PSA 75.85, QED 0.49
Compound (SMILES): O=C1C(/C=C(\O)c2ccccc2)=NCC2c3ccccc3CCN12
InChIKey: AGCREYWPRPCXPY-UNOMPAQXSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.38, ALogP 3.17, HBA 3, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)o1
InChIKey: OCTXGVIUUIMAHQ-NTUHNPAUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.72, ALogP 2.15, HBA 6, HBD 1, PSA 114.81, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1)OCO2
InChIKey: XEQQXDGJVCIHHN-OVCLIPMQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 3.07, HBA 5, HBD 0, PSA 73.96, QED 0.49
Compound (SMILES): CSc1nsc(N/N=C/c2ccc3c(c2)OCO3)c1C#N
InChIKey: YIVQGSNPKPPRIW-GIDUJCDVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.38, ALogP 2.91, HBA 8, HBD 1, PSA 79.53, QED 0.53
Compound (SMILES): CCc1nnc(S)n1/N=C/c1cc(Br)c(OC)cc1OC
InChIKey: OWZRLLMPBDDLLW-VIZOYTHASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.26, ALogP 2.79, HBA 7, HBD 1, PSA 61.53, QED 0.65
Compound (SMILES): Cc1cccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(Cl)nc12
InChIKey: ZRNLJRYTSIRDMV-KEBDBYFISA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  27400 nM (pChEMBL 4.561999797821045)
Descriptors: MW 339.78, ALogP 4.34, HBA 4, HBD 2, PSA 74.58, QED 0.42
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(C)nc2)cc([N+](=O)[O-])c1O
InChIKey: QABCVUOCQIIKJS-REZTVBANSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.3, ALogP 1.78, HBA 7, HBD 2, PSA 126.95, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: VMWKQCFGKFPEJS-SAPNQHFASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.37, ALogP 3.41, HBA 7, HBD 1, PSA 111.26, QED 0.37
Compound (SMILES): CC1=C(C)/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O
InChIKey: XWZPYAHUXBLVSY-DTQAZKPQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.27, ALogP 2.58, HBA 6, HBD 0, PSA 98.87, QED 0.37
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)c1
InChIKey: OCWHGFWNJZZMRV-ZMOGYAJESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.81, ALogP 4.68, HBA 6, HBD 1, PSA 117.62, QED 0.35
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: ISXXWOJACIZOJW-AWNIVKPZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3235 nM (pChEMBL 5.489999771118164)
Descriptors: MW 276.32, ALogP 1.74, HBA 7, HBD 1, PSA 61.53, QED 0.68
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1
InChIKey: ZCVXYSHXJFVMBL-VCHYOVAHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 351.37, ALogP 2.94, HBA 8, HBD 1, PSA 111.13, QED 0.43
Compound (SMILES): Clc1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: URWJOLJIEQWFAG-LZYBPNLTSA-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 274.71, ALogP 3.51, HBA 4, HBD 1, PSA 42.85, QED 0.69
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: BTDUZNAUJSTJOU-FYJGNVAPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.38, ALogP 2.68, HBA 6, HBD 0, PSA 88.28, QED 0.45
Compound (SMILES): Br.O=C(CN1CCS/C1=N/Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: RBTNUYUHWMJLBD-KPJFUTMLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.87, ALogP 4.13, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): Fc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: YZTCCYCTSVSZAJ-OVCLIPMQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.38, ALogP 3.32, HBA 6, HBD 1, PSA 43.07, QED 0.6
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)cc2)cc1
InChIKey: HYIFELIPJMXJCH-NJZRLIGZSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 572.69, ALogP 4.74, HBA 8, HBD 2, PSA 117.92, QED 0.21
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1O
InChIKey: MCGWOUISYSTMOT-YBFXNURJSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.38, ALogP 2.28, HBA 6, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: YPHLIIOUWDBJDG-MZJWZYIUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.46, ALogP 4.18, HBA 5, HBD 3, PSA 102.23, QED 0.32
Compound (SMILES): C/C(=N\NC(=O)OC(C)(C)C)c1ccc[nH]1
InChIKey: HDLSCKWETHIZPN-MDWZMJQESA-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 screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 223.28, ALogP 2.26, HBA 3, HBD 2, PSA 66.48, QED 0.6
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)o1
InChIKey: SNVBSPWDZNXMIF-OQLLNIDSSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.78, ALogP 2.85, HBA 6, HBD 1, PSA 114.81, QED 0.5
Compound (SMILES): Cl.Clc1ccc(/C=N/Nc2nc3c(s2)CCCC3)c(Cl)c1
InChIKey: RXDVWUGMAZDSKI-XIDBHWPPSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.25, ALogP 4.77, HBA 4, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): N/C(=N\N=C\c1ccc(O)cc1O)N[N+](=O)[O-]
InChIKey: IQYZIYHCIUEVMZ-ONNFQVAWSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 4613 nM (pChEMBL 5.340000152587891)
Descriptors: MW 239.19, ALogP -0.47, HBA 6, HBD 4, PSA 146.37, QED 0.24
Compound (SMILES): Cc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1
InChIKey: LFNJALJAWGBIGQ-WGOQTCKBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.47, ALogP 4.19, HBA 5, HBD 1, PSA 68.51, QED 0.37
Compound (SMILES): CC(/C=N/n1c(S)nnc1COc1ccccc1)=C\c1ccccc1
InChIKey: VDGBZRCQDJMNNV-HIBZGYDWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.45, ALogP 4.08, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): CN1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1
InChIKey: UVLUETGYXKQLMD-ZVBGSRNCSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.44, ALogP 3.07, HBA 4, HBD 2, PSA 74.48, QED 0.72
Compound (SMILES): COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)cc3O)cc(C)nc12
InChIKey: WQLDNMHYVFKMMU-UFFVCSGVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.34
Compound (SMILES): Br.O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: SQGYMCPATAFBFV-DEGQLRSHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 541.66, ALogP 2.43, HBA 9, HBD 1, PSA 113.43, QED 0.36
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)C2COc3ccccc3O2)c(O)c1
InChIKey: BTJJJTLYFLLZSF-WYMPLXKRSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 36859 nM (pChEMBL 4.429999828338623)
Descriptors: MW 426.47, ALogP 1.64, HBA 7, HBD 3, PSA 112.49, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/n3c(S)nnc3-c3ccccc3)o2)c1
InChIKey: JWSXJLJZPZWYTF-UDWIEESQSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 391.41, ALogP 4.28, HBA 8, HBD 1, PSA 99.35, QED 0.24
Compound (SMILES): CN1Cc2c(c(C#N)c(N)n(C)c2=S)CC1(C)C
InChIKey: RFFCNHNTTKNPRR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.38, ALogP 1.97, HBA 5, HBD 1, PSA 57.98, QED 0.73
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: PTIJHEQVUMRYGO-UDWIEESQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.42, ALogP 4.06, HBA 4, HBD 2, PSA 70.14, QED 0.43
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)N/N=C/c1c(O)c(C(=O)O)cc3ccccc13)n2C
InChIKey: GBLPGGPIXKBWGV-WYMPLXKRSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 417.42, ALogP 3.51, HBA 6, HBD 3, PSA 113.15, QED 0.34
Compound (SMILES): Cc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: SUUKDEZBHAPZQV-CXUHLZMHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.39, ALogP 2.92, HBA 6, HBD 2, PSA 96.63, QED 0.48
Compound (SMILES): CCc1ccc(-c2cc(C(=O)N/N=C/c3ccccn3)[nH]n2)cc1
InChIKey: KSTBYPZYRDPHJC-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.37, ALogP 2.8, HBA 4, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): CCCOc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: OYQUEZDYUXWBTP-WOJGMQOQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.42, ALogP 3.41, HBA 6, HBD 3, PSA 109.02, QED 0.29
Compound (SMILES): CN(C)/C=N/c1[nH]cc2c3ccccc3nc-2c1C#N
InChIKey: NKDOZWDRPSMVGN-GIJQJNRQSA-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 263.3, ALogP 2.76, HBA 3, HBD 1, PSA 68.07, QED 0.57
Compound (SMILES): COCc1cc(C)n(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)c(=O)c1C#N
InChIKey: DABYXMOPEQALDL-NSKAYECMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 482.88, ALogP 2.94, HBA 8, HBD 2, PSA 146.92, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)C(=O)Nc1ccccc1OC(F)(F)C(F)F
InChIKey: CFIIRPWJWYGFOE-LIMNOBDPSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.75, ALogP 3.37, HBA 5, HBD 3, PSA 100.02, QED 0.28
Compound (SMILES): C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1C
InChIKey: JYEGPGJYEOADKX-LGMDPLHJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 283.33, ALogP 4.05, HBA 4, HBD 1, PSA 67.53, QED 0.52
Compound (SMILES): CC1C/C(=N\Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC(C)(C)C1
InChIKey: DTBSEVMQCAVQJL-GZTJUZNOSA-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 354.43, ALogP 2.86, HBA 6, HBD 2, PSA 127.69, QED 0.63
Compound (SMILES): CCOc1ccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)cc1
InChIKey: SFGRDGYJWBYRHV-QGOAFFKASA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.32, ALogP 0.85, HBA 7, HBD 2, PSA 97.61, QED 0.82
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)s1
InChIKey: ALPDIYKVYDGADH-CXUHLZMHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.44, ALogP 3.4, HBA 7, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: UZBMFOLNERQZSU-KGENOOAVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.61, ALogP 3.21, HBA 8, HBD 2, PSA 100.1, QED 0.4
Compound (SMILES): Cc1ccc(C)c(-c2csc(N/N=C/c3ccco3)n2)c1
InChIKey: ZKXIQMURDXKOIL-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.38, ALogP 4.47, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: FNYLTEJIDZQAOO-CJLVFECKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.45, ALogP 3.33, HBA 4, HBD 0, PSA 23.77, QED 0.68
Compound (SMILES): Cc1cccc(/C=N\Nc2cnnc(O)c2Cl)c1
InChIKey: VPBQAVYHPKINEF-NSIKDUERSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7331 nM (pChEMBL 5.130000114440918)
Descriptors: MW 262.7, ALogP 2.59, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: JXAZPVQRTHQWHL-IPPBACCNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 531.53, ALogP 3.78, HBA 8, HBD 4, PSA 168.18, QED 0.14
Compound (SMILES): CCOC(=O)c1c(/N=C/c2ccc(OC)cc2O)sc2c1CCN(C)C2
InChIKey: MBXYHDRPBLWXKU-KEBDBYFISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.46, ALogP 3.38, HBA 7, HBD 1, PSA 71.36, QED 0.64
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1nc2ccccc2s1
InChIKey: QAGYGSLBDCVOGB-UFFVCSGVSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.31, ALogP 5.54, HBA 6, HBD 1, PSA 55.1, QED 0.36
Compound (SMILES): C/C(=N/NC(=O)c1cc(C(C)C)n[nH]1)c1cccs1
InChIKey: BWBUORCJHAHWOT-ZROIWOOFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 276.37, ALogP 2.75, HBA 4, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): C/C(=N\O)c1ccc2c3ccccc3n(C)c2c1
InChIKey: YXAMHJJLAKTZDQ-MHWRWJLKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.29, ALogP 3.53, HBA 3, HBD 1, PSA 37.52, QED 0.39
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HIKWIIXFEZIARJ-PXLXIMEGSA-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 330.39, ALogP 4.13, HBA 3, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): COc1ccc2nc(/C=N/NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)ccc2c1
InChIKey: ZMBMVJNMHOTLSD-ZFJBLLOBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 891250.9 nM (pChEMBL 3.049999952316284)
Descriptors: MW 432.55, ALogP 3.34, HBA 7, HBD 2, PSA 101.91, QED 0.49
Compound (SMILES): Cc1ccccc1N/N=C/c1ccc(C#N)cc1
InChIKey: AEYCIXISPCIJFR-GZTJUZNOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.29, ALogP 3.31, HBA 3, HBD 1, PSA 48.18, QED 0.66
Compound (SMILES): Cc1sc(N/N=C/C=C/c2ccccc2)nc1-c1ccccc1
InChIKey: GGZSZJTUSVPRCE-BTXLNPSKSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.43, ALogP 5.23, HBA 4, HBD 1, PSA 37.28, QED 0.52