lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(N(C)C)cc1
InChIKey: ZNQJYLXCHYRDNX-XDHOZWIPSA-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 309.42, ALogP 3.33, HBA 5, HBD 1, PSA 53.41, QED 0.51
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccc3[nH]ncc3c2)=C(O)C1
InChIKey: PINPWOPXWIGRAJ-RQZCQDPDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.33, ALogP 3.47, HBA 4, HBD 2, PSA 78.34, QED 0.83
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIKey: CMDAWLVABFBMMO-UFWORHAWSA-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 420.22, ALogP 2.71, HBA 8, HBD 1, PSA 128.2, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)/N=C(/c2ccccc2)N2CCOCC2)ccc1Cl
InChIKey: UBQJZYQAECHBHL-ZPHPHTNESA-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 409.85, ALogP 2.72, HBA 5, HBD 0, PSA 102.11, QED 0.33
Compound (SMILES): CN(Cc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N)C1CCCCC1
InChIKey: RSLYKCNOWGNSIN-SSDVNMTOSA-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 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.48, ALogP 1.47, HBA 11, HBD 3, PSA 160.58, QED 0.37
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(N(C)C)cc1Cl
InChIKey: JVFINZGEEXMYAW-LICLKQGHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.87, ALogP 2.24, HBA 4, HBD 2, PSA 48.89, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(OC)cc2OC)cc1
InChIKey: APIITCUEBWHVCT-CPNJWEJPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.45, ALogP 2.81, HBA 6, HBD 1, PSA 86.22, QED 0.56
Compound (SMILES): C/C(CC(=O)c1ccccc1)=N\NC(=O)CC#N
InChIKey: MMNXYCSEWJLAGC-XNTDXEJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.27, ALogP 1.67, HBA 4, HBD 1, PSA 82.32, QED 0.48
Compound (SMILES): COc1cc(/C=N/N2C(=O)CSC2=S)ccc1O
InChIKey: PAGIJQUQUHPMBS-LFYBBSHMSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.35, ALogP 1.59, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)C2CCCC2)cc1
InChIKey: PEFBCBFGFRBDCM-XKZIYDEJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.42, ALogP 3.87, HBA 4, HBD 2, PSA 83.7, QED 0.63
Compound (SMILES): O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1ccc(Cl)cc1
InChIKey: WSTPFAANEKPIFI-AWQFTUOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.64, ALogP 5.42, HBA 3, HBD 0, PSA 38.66, QED 0.39
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)s1.O=S(=O)(O)O
InChIKey: LTWPRCKKDGFOBF-XHIXCECLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.32, ALogP 3.2, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/NC(=O)c3ccccc3O)cc2c1
InChIKey: RSIWUSHFTQTAFQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.78, ALogP 3.67, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(C)cc1)N1CCOCC1
InChIKey: GHUJTORKVZOCRJ-JQIJEIRASA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 261.32, ALogP 1.64, HBA 4, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): COc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1
InChIKey: WLXBOGSQRRRDCY-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.29, ALogP 3.26, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): CCOc1ccc(C(=O)N/N=C(/C)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: RVOHQPZSPNFXSB-MTJSOVHGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 2.89, HBA 5, HBD 1, PSA 84.83, QED 0.51
Compound (SMILES): CCCCC/C(=N/O)c1c(C)[nH]c2ccccc12
InChIKey: JVWNBEWQLPWZLC-VKAVYKQESA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (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, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 244.34, ALogP 4.23, HBA 2, HBD 2, PSA 48.38, QED 0.35
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccn1CCCOc1ccccc1
InChIKey: GZQJWTRXSIOWAC-CJLVFECKSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 376.49, ALogP 5.01, HBA 6, HBD 1, PSA 51.44, QED 0.27
Compound (SMILES): Cc1ccc(C)c(/C=N/n2cc(-c3ccccc3)nc2S)c1
InChIKey: XRNORKSKMFQMDY-YBFXNURJSA-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 307.42, ALogP 4.34, HBA 4, HBD 1, PSA 30.18, QED 0.57
Compound (SMILES): Cc1cc(C)n(/N=C/c2ccccc2)c(=O)c1C#N
InChIKey: YTODHHLHESCNOI-LICLKQGHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 251.29, ALogP 2.22, HBA 4, HBD 0, PSA 58.15, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(N/N=C/c3ccco3)=NC2=O)cc1Cl
InChIKey: ASNITKPESMKMJL-DJKKODMXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.85, ALogP 3.19, HBA 6, HBD 2, PSA 96.06, QED 0.6
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=N/NC(=O)c3cccs3)cc2)cc1
InChIKey: XOTMLGSWCASFRA-CIAFOILYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.43, ALogP 3.79, HBA 5, HBD 2, PSA 87.99, QED 0.48
Compound (SMILES): Cc1ccc(C)c(/C=N/NC(=S)NCCc2ccccc2)c1
InChIKey: IUGHYWZTMURKAN-DEDYPNTBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.45, ALogP 3.34, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N\NC(=O)c3ccco3)c2C)c1
InChIKey: DPWDVYGVYLGRMC-NDENLUEZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.38, ALogP 3.76, HBA 4, HBD 1, PSA 59.53, QED 0.59
Compound (SMILES): CS/C(=N\c1ccccc1)C(C#N)c1nc2ccccc2[nH]1
InChIKey: LFJIDCKLUSEENH-ZPHPHTNESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.39, ALogP 4.26, HBA 4, HBD 1, PSA 64.83, QED 0.58
Compound (SMILES): CC/C(=N\NC(=O)CCC(=O)NCc1ccccc1)c1ccc(O)cc1
InChIKey: UVBISUAIXKWGDB-RELWKKBWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.42, ALogP 2.72, HBA 4, HBD 3, PSA 90.79, QED 0.5
Compound (SMILES): Brc1ccc(/C=C/C=N/Nc2nc3ccccc3s2)cc1
InChIKey: VZVXFHISDRFKJW-DKABEWEPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.26, ALogP 5.17, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: KCZFLFYOLLDLKV-UBKPWBPPSA-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 343.36, ALogP 2.04, HBA 6, HBD 0, PSA 92.88, QED 0.28
Compound (SMILES): C/C(=C\C(=O)c1cccnc1)Nc1ccc(C(=O)O)cc1
InChIKey: QFKZTEIHBYVZQC-PKNBQFBNSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 2.98, HBA 4, HBD 2, PSA 79.29, QED 0.65
Compound (SMILES): CCOc1cc(/C=N\NC(=O)c2c(C)nc3ccccn23)ccc1O
InChIKey: IZOVIGULGFSZOT-ODLFYWEKSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.37, ALogP 2.51, HBA 6, HBD 2, PSA 88.22, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(/C=C3\NC(=O)NC3=O)cc2)N1
InChIKey: GZMJNPDFTRZZQJ-OZDSWYPASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.26, ALogP 0.05, HBA 4, HBD 4, PSA 116.4, QED 0.46
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccccc1
InChIKey: GALNGBXIGPDSLA-MHWRWJLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.34, ALogP 2.51, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIKey: CLDNIYANXXMZBC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.34, ALogP 4.58, HBA 5, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1ccco1
InChIKey: LVEAILHGWGOIGN-WUXMJOGZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.15, ALogP 2.87, HBA 4, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): C/C(=N\NC(=O)CC(C)C)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: CPRGVHNVBBZCNS-AUEPDCJTSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.44, ALogP 4.09, HBA 7, HBD 2, PSA 92.4, QED 0.48
Compound (SMILES): COc1cc(C(=O)/N=c2\sccn2C)c([N+](=O)[O-])cc1OC
InChIKey: MFIGWJBJBYRGJO-YPKPFQOOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.33, ALogP 1.75, HBA 7, HBD 0, PSA 95.96, QED 0.63
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3cc(O)cc(O)c3)ccc21
InChIKey: YKZKTWGFZSNIJY-YDZHTSKRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.41, ALogP 3.99, HBA 5, HBD 3, PSA 86.85, QED 0.37
Compound (SMILES): CC1(C)C2CCC(C2)C1(C)/N=C1/OC(CCl)CS1
InChIKey: WOZMOUDIKWPRNW-VBKFSLOCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.86, ALogP 3.93, HBA 3, HBD 0, PSA 21.59, QED 0.72
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIKey: DRQUFWBBLXLIFZ-LSHDLFTRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.29, ALogP 3.08, HBA 8, HBD 1, PSA 124.54, QED 0.32
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: BUFWBWNUBNBTQI-UDWIEESQSA-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 349.35, ALogP 3.15, HBA 5, HBD 2, PSA 104.83, QED 0.42
Compound (SMILES): COc1ccc(OC)c(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)c1
InChIKey: LZQPJUJZZZFBGX-JAIQZWGSSA-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 352.39, ALogP 2.73, HBA 6, HBD 1, PSA 77.22, QED 0.57
Compound (SMILES): C/C(=N/NC(=O)c1ccoc1C)c1cccc(NC(=O)C(F)(F)F)c1
InChIKey: GBXHEBALRFAUDF-NKVSQWTQSA-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 > 67537 nM (pChEMBL 4.170000076293945)
Descriptors: MW 353.3, ALogP 3.24, HBA 4, HBD 2, PSA 83.7, QED 0.65
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: HOCMMTZZDZSGGP-MFKUBSTISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.42, ALogP 5.84, HBA 3, HBD 2, PSA 61.27, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: ADFBGCZUZKLTKQ-YDZHTSKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.45, ALogP 4.75, HBA 5, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccccc2)/c(=N/Cc2ccccc2)s1
InChIKey: ODBZZIQKXDPULL-MRCUWXFGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.44, ALogP 2.85, HBA 6, HBD 0, PSA 60.66, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)N/N=C3\CCCC(=O)C3)cc2)cc1
InChIKey: MMJXKKNFFNHPHG-FCDQGJHFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.53, ALogP 3.04, HBA 5, HBD 1, PSA 95.91, QED 0.72
Compound (SMILES): C/C(=N\NC(=O)Nc1ccccc1)c1ccccc1
InChIKey: POAIDNLCHHSYAX-SFQUDFHCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.31, ALogP 3.23, HBA 2, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1nc(C)cc(C)n1
InChIKey: LKNGYKNEBTZMJN-PAADAATBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.35, ALogP 3.59, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: DVQCMVVPFJRFAG-AWQFTUOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.38, ALogP 2.99, HBA 8, HBD 2, PSA 131.88, QED 0.34
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C
InChIKey: VBFFJWNXNVBUCF-UFFVCSGVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.31, ALogP 3.25, HBA 6, HBD 2, PSA 91.84, QED 0.43
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: AMKRVZMHUUDWTI-SRZZPIQSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.38, ALogP 2.77, HBA 7, HBD 2, PSA 131.74, QED 0.36
Compound (SMILES): Br.O=C(CN1CCS/C1=N/Cc1ccccc1)c1ccccc1
InChIKey: GTECZZIEHURJBL-LTRPLHCISA-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 310.42, ALogP 3.47, HBA 3, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1
InChIKey: LPCBGGNPTPHPAU-WGOQTCKBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Br)c2)cc1
InChIKey: VJYCAFVCJFOLHC-JVWAILMASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.36, ALogP 6.14, HBA 6, HBD 0, PSA 67.93, QED 0.24
Compound (SMILES): CC(/C=C/C=C/c1ccccc1)=N/NC(=O)C(O)c1ccccc1
InChIKey: RXKNNFMGBFFSNS-HLTGPGJJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.39, ALogP 3.48, HBA 3, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: LDMMCQDVWTUDJM-DHRITJCHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.86, ALogP 4.16, HBA 5, HBD 4, PSA 111.02, QED 0.28
Compound (SMILES): O=C(NNC(=O)C(O)(c1ccccc1)c1ccccc1)/C(O)=C/C(=O)c1ccc(Cl)cc1
InChIKey: OCPVWURNPSDGLX-QNGOZBTKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.88, ALogP 3.05, HBA 5, HBD 4, PSA 115.73, QED 0.2
Compound (SMILES): CCCCCCC1/C(=N\NC(=O)c2ccccc2)CCC1C(=O)OC
InChIKey: BATQKXRPAFSNEO-UZYVYHOESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.46, ALogP 3.94, HBA 4, HBD 1, PSA 67.76, QED 0.44
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccc(O)cc1O
InChIKey: ZQXGERUPZHPPBY-AWQFTUOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.35, ALogP 0.75, HBA 7, HBD 4, PSA 129.48, QED 0.45
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIKey: RFMFFQQHSHUMAP-BHGWPJFGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.73, ALogP 4.59, HBA 4, HBD 2, PSA 75.07, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N/N=C/c2cccc(C)n2)c1
InChIKey: ZOLLUBHIWGKLEV-LICLKQGHSA-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 296.33, ALogP 2.11, HBA 4, HBD 2, PSA 83.45, QED 0.67
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CSc2cccc3cccnc23)ccc1O
InChIKey: GBIKYAYDJORKEC-WSDLNYQXSA-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 381.46, ALogP 3.58, HBA 6, HBD 2, PSA 83.81, QED 0.37
Compound (SMILES): COc1ccc(Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2[N+](=O)[O-])cc1
InChIKey: HXJMSNBDEAEWQD-WSDLNYQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.37, ALogP 3.55, HBA 7, HBD 1, PSA 115.95, QED 0.37
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)c1ccccc1F
InChIKey: YYKWBTLNIQOOHI-DHRITJCHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.42, ALogP 3.26, HBA 4, HBD 2, PSA 79.79, QED 0.48
Compound (SMILES): C(=N/Nc1nnnn1-c1ccccc1)\c1ccncc1
InChIKey: YVMMUZVHQFZYQT-XNTDXEJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.28, ALogP 1.5, HBA 7, HBD 1, PSA 80.88, QED 0.57
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)o1
InChIKey: BVUAQJINEZJNCE-JYRVWZFOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.25, ALogP 3.03, HBA 6, HBD 0, PSA 60.4, QED 0.53
Compound (SMILES): CCNC(=S)N/N=C/c1cn(Cc2ccccc2F)c2ccccc12
InChIKey: SBIFQHONYWCCLQ-SSDVNMTOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 3.65, HBA 3, HBD 2, PSA 41.35, QED 0.42
Compound (SMILES): CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccccc3O)C1(O)CCC2C1=CC(=O)OC1
InChIKey: OSYNIELXSXHLKV-WZHPSQPOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 538.64, ALogP 2.82, HBA 8, HBD 5, PSA 148.68, QED 0.22
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3ccc4c(c3)OCCO4)c2)c(C)c1
InChIKey: GIOVHMILHNMTMK-MFKUBSTISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.53, ALogP 3.64, HBA 6, HBD 2, PSA 106.09, QED 0.43
Compound (SMILES): CCCCCCN/C=C1\C(=O)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: BSNODGMEJXQZST-VAWYXSNFSA-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 309.41, ALogP 2.4, HBA 5, HBD 1, PSA 72.47, QED 0.26
Compound (SMILES): C/C(=N\OCC(=O)Nc1nc2ccccc2s1)c1ccccc1
InChIKey: LWDBDDIDGSLJDR-UDWIEESQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.39, ALogP 3.68, HBA 5, HBD 1, PSA 63.58, QED 0.57
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: QIKAXQVLNLCFNZ-AUEPDCJTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.39, ALogP 3.24, HBA 6, HBD 0, PSA 106.02, QED 0.26
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2oc3c(c12)CCCC3
InChIKey: LPEZOVFEHBQZGJ-FSJBWODESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 3.92, HBA 6, HBD 1, PSA 80.62, QED 0.54
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccc(Cl)cc1Cl
InChIKey: BPOOUKJDKZXBEN-ZRDIBKRKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.17, ALogP 3.09, HBA 7, HBD 1, PSA 85.42, QED 0.85
Compound (SMILES): COc1ccc(/N=C2/SCC(c3ccc(C)cc3)=NN2CCO)cc1
InChIKey: RQPBYKZNFKWZQS-FMQUCBEESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.46, ALogP 3.44, HBA 5, HBD 1, PSA 57.42, QED 0.89
Compound (SMILES): Cc1cc2c(cc1C)-c1c(ss/c1=N\c1ccc(S(N)(=O)=O)cc1)C(C)(C)N2
InChIKey: QRFDLGRLGWKKPY-QOCHGBHMSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.61, ALogP 4.63, HBA 6, HBD 2, PSA 84.55, QED 0.58
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccncc1
InChIKey: VKDQBTIDWVLPQP-KPKJPENVSA-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 290.24, ALogP -0.22, HBA 9, HBD 1, PSA 141.09, QED 0.46
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: YSKSFEBGYCZUDM-BKUYFWCQSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.81, ALogP 2.54, HBA 3, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): Cc1cc2c(cc1C)/C(=N/NC(=O)c1ccccn1)CCC2
InChIKey: SDEWRYMKRLZNCX-CAPFRKAQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.37, ALogP 3.17, HBA 3, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: SFVIJKBSZIEJFW-JQIJEIRASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.48, ALogP 1.65, HBA 7, HBD 1, PSA 130.56, QED 0.43
Compound (SMILES): O=C(N/N=C/C1CC2CCC1C2)c1ccco1
InChIKey: OECOHRVWINQQES-RIYZIHGNSA-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 > 67463 nM (pChEMBL 4.171000003814697)
Descriptors: MW 232.28, ALogP 2.43, HBA 3, HBD 1, PSA 54.6, QED 0.64
Compound (SMILES): COc1ccc(CN2C(=O)CS/C2=N/N=C/c2cccs2)cc1
InChIKey: CMCDKTVQCJHNCD-APBNWAIRSA-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 345.45, ALogP 3.22, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/n2cnc3ccccc32)c1
InChIKey: NWCCPXKNWSXKJM-LZYBPNLTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.26, ALogP 2.53, HBA 6, HBD 1, PSA 93.55, QED 0.45
Compound (SMILES): CSc1nccc(N/N=C/c2ccccc2)n1
InChIKey: FSKCXIIEXDTKGV-NTEUORMPSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 244.32, ALogP 2.64, HBA 5, HBD 1, PSA 50.17, QED 0.39
Compound (SMILES): COc1ccc(CCN2C(=O)CS/C2=N/NC(=O)c2ccccc2F)cc1OC
InChIKey: SUMWMRFVDBQFIH-BSYVCWPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.46, ALogP 2.66, HBA 6, HBD 1, PSA 80.23, QED 0.7
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIKey: RZOPDLQPYCWIQT-NVNXTCNLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.39, ALogP 2.84, HBA 4, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): COC(=O)/C=C1/SC(N/N=C/c2ccc(N(C)C)cc2)=NC1=O
InChIKey: JWDMCJVUPCYXNH-IGXSASHASA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.39, ALogP 1.36, HBA 7, HBD 1, PSA 83.36, QED 0.39
Compound (SMILES): C=CCSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1
InChIKey: VFQSWLOXLLXHME-ZVHZXABRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.52, ALogP 4.47, HBA 9, HBD 2, PSA 109.31, QED 0.25
Compound (SMILES): COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)cc(C)c2)c1
InChIKey: NOERPWXOHHNEDK-BOPFTXTBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.39, ALogP 3.43, HBA 5, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(Cl)s2)n(C)c1C
InChIKey: SYMZLNUWBPNEIT-SQFISAMPSA-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 > 67487 nM (pChEMBL 4.171000003814697)
Descriptors: MW 344.85, ALogP 3.03, HBA 6, HBD 0, PSA 60.66, QED 0.8
Compound (SMILES): Cc1ccc2occ(/C=N/NC(=O)c3ccccc3C)c(=O)c2c1
InChIKey: ZGRMIECOICHCSY-KEBDBYFISA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.35, ALogP 3.17, HBA 4, HBD 1, PSA 71.67, QED 0.59
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccs1
InChIKey: YHGVHRFSRANAMU-MDWZMJQESA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.36, ALogP 3.8, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1ccccc1
InChIKey: DYWDCGDUMACISD-XDHOZWIPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.42, ALogP 3.92, HBA 4, HBD 1, PSA 46.39, QED 0.57