lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QLQGIDGIEDSHMF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 544.82, ALogP 2.47, HBA 7, HBD 1, PSA 125.22, QED 0.32
Compound (SMILES): COc1ccccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(O)cc21
InChIKey: OIGCEPOHCUFFRN-RCCKNPSSSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.46, ALogP 3.65, HBA 5, HBD 3, PSA 75.11, QED 0.56
Compound (SMILES): CC(=N/O)/C(=N\O)c1ccc(C)o1
InChIKey: YSWJWSRKMJDHNQ-NULKZJHKSA-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 182.18, ALogP 1.62, HBA 5, HBD 2, PSA 78.32, QED 0.41
Compound (SMILES): C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1F
InChIKey: LNBQYOKQPQNOKD-YDZHTSKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.98, ALogP 3.21, HBA 5, HBD 2, PSA 83.03, QED 0.4
Compound (SMILES): CCC/N=C/c1sc2ccc(OCC)cc2c1O
InChIKey: GYFXMSOQWWOJBU-OQLLNIDSSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.36, ALogP 3.83, HBA 4, HBD 1, PSA 41.82, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1
InChIKey: AWFLEIUALRMJIE-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.6, ALogP 1.85, HBA 8, HBD 2, PSA 108.05, QED 0.24
Compound (SMILES): Oc1ccc(/C(Cc2ccccn2)=N\Nc2ccccc2)c(O)c1
InChIKey: ZXQYRKFTWABQDF-PYCFMQQDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.36, ALogP 3.55, HBA 5, HBD 3, PSA 77.74, QED 0.5
Compound (SMILES): Nc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: UFLSWVAUWKJNPK-UUILKARUSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.24, ALogP -0.98, HBA 10, HBD 3, PSA 174.45, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c1
InChIKey: RCPKWBHZMPPWCI-BUVRLJJBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 473.99, ALogP 3.63, HBA 6, HBD 1, PSA 96.66, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1.O=C(O)C(F)(F)F
InChIKey: CSBILHDLVVDHKL-UHFFFAOYSA-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 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 333.35, ALogP 2.31, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): CC1CC/C(=N/Nc2ccccc2)C(=O)N1
InChIKey: DUJNOMHGZFALMQ-PTNGSMBKSA-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 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 217.27, ALogP 1.75, HBA 3, HBD 2, PSA 53.49, QED 0.74
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC
InChIKey: BGFKCBUVDYHHJF-LFIBNONCSA-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 320.37, ALogP 2.02, HBA 5, HBD 1, PSA 76.99, QED 0.65
Compound (SMILES): O=S1(=O)N=C(N(CCO)/N=C/C=C/c2ccccc2)c2ccccc21
InChIKey: JYVLEFNEUSXBMY-YKIVCEQRSA-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 355.42, ALogP 2.13, HBA 5, HBD 1, PSA 82.33, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1OCC(N)=O
InChIKey: MTEZGSULLAPJRO-ODCIPOBUSA-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 440.87, ALogP 0.62, HBA 7, HBD 3, PSA 163.17, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1CCC(=O)N/N=C/C=C/c1ccccc1
InChIKey: PTTOVMOORFUEHB-PXYULHTISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.37, ALogP 2.77, HBA 3, HBD 2, PSA 70.14, QED 0.64
Compound (SMILES): Oc1ccc2ccccc2c1/C=N\C1CCCCC1
InChIKey: BALNFYMIMXPXOU-PDGQHHTCSA-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 = 23283 nM (pChEMBL 4.630000114440918)
Descriptors: MW 253.34, ALogP 4.3, HBA 2, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(Br)cc1
InChIKey: VNZGNYMVSCMDDX-VCHYOVAHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 396.08, ALogP 4.37, HBA 2, HBD 1, PSA 41.46, QED 0.61
Compound (SMILES): CC(O)CN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccccc1
InChIKey: DGUCWWLRYYQDKY-ATJXCDBQSA-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 417.92, ALogP 3.68, HBA 5, HBD 2, PSA 82, QED 0.75
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccccc1Cl
InChIKey: SHARFILDESESQH-ZVBGSRNCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 469.44, ALogP 5.38, HBA 7, HBD 1, PSA 67.24, QED 0.27
Compound (SMILES): COc1ccccc1NC(=O)CCC(=O)N/N=C(/C)c1ccc(C)cc1
InChIKey: MHSOQHRKIIZCFC-JCMHNJIXSA-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 353.42, ALogP 3.26, HBA 4, HBD 2, PSA 79.79, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c(S)c1/C=N/c1ccc([N+](=O)[O-])cc1
InChIKey: BFXPBPUBZOFPQG-WOJGMQOQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.39, ALogP 4.13, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): C/C(=N/NC(=O)c1ccco1)c1cccc(NC(=O)c2ccc(C)o2)c1
InChIKey: XJSJJTZFMRJRBY-BKUYFWCQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.36, ALogP 3.59, HBA 5, HBD 2, PSA 96.84, QED 0.54
Compound (SMILES): CC1CCN(C(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)CC1
InChIKey: AQZRLPIWBVGPQN-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.55, ALogP 2.75, HBA 5, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): N/C(=N\[N+](=O)[O-])N/N=C/c1ccc(O)cc1
InChIKey: GUFNHZRHEZEBGU-BJMVGYQFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 223.19, ALogP -0.18, HBA 4, HBD 3, PSA 126.14, QED 0.28
Compound (SMILES): COC(C(=O)N/N=C(\C)CC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1
InChIKey: RJLXJBCWHRXLFK-HZHRSRAPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.46, ALogP 2.96, HBA 5, HBD 2, PSA 83.03, QED 0.54
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: UXEHSJUTAGYFIT-RQZCQDPDSA-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 348.82, ALogP 3.88, HBA 4, HBD 2, PSA 79.56, QED 0.38
Compound (SMILES): CCOc1ccc(/N=C(\C)c2ccccc2O)cc1
InChIKey: VWTJQBPDALEPKS-SFQUDFHCSA-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 255.32, ALogP 3.93, HBA 3, HBD 1, PSA 41.82, QED 0.84
Compound (SMILES): Nc1nnnn1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: WNSRZSKBSJWNKX-GIJQJNRQSA-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 328.76, ALogP 2.37, HBA 7, HBD 1, PSA 91.21, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1cc(/C=N/n2cnnc2)c2ccccc21
InChIKey: KULYUUFYCHGOON-LSHDLFTRSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): CC(C)COc1cccc(-c2cc(C(=O)N/N=C/c3ccncc3)c3ccccc3n2)c1
InChIKey: HRZXZKCIYDWXSQ-LQKURTRISA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 424.5, ALogP 5.1, HBA 5, HBD 1, PSA 76.47, QED 0.33
Compound (SMILES): COc1cccc(/C=N/NC(=O)CC(C)O)c1OC/C=C/c1ccccc1
InChIKey: UQDQONMOYNAHOH-AWFLEDEYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.43, ALogP 3.01, HBA 5, HBD 2, PSA 80.15, QED 0.53
Compound (SMILES): Cc1cccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1
InChIKey: WYCMDKVEQNWCSF-NKFKGCMQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 408.5, ALogP 4.43, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1
InChIKey: GJYVKSPARNKUAI-KEBDBYFISA-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 424.45, ALogP 2.12, HBA 11, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(C)nc1
InChIKey: ATBBDOHLHNBQKP-CIAFOILYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.36, ALogP 3.32, HBA 4, HBD 1, PSA 63.58, QED 0.59
Compound (SMILES): CCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1
InChIKey: ZKKJHRBETDTKSI-QGOAFFKASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.36, ALogP 3.15, HBA 4, HBD 1, PSA 63.83, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C/c2ccco2)cc1
InChIKey: RMCOBAQWBKLPTB-UKTHLTGXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 249.29, ALogP 2.4, HBA 3, HBD 0, PSA 59.64, QED 0.78
Compound (SMILES): Nc1ccccc1NC1=CC(=O)CC(c2ccco2)C1
InChIKey: WBOWSNNYOGJKHG-UHFFFAOYSA-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 268.32, ALogP 3.3, HBA 4, HBD 2, PSA 68.26, QED 0.84
Compound (SMILES): O=C(COc1cccc2cccnc12)N/N=C/c1cccn1-c1ccc(F)cc1
InChIKey: YEHIBLOJSIOASP-AFUMVMLFSA-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 388.4, ALogP 3.69, HBA 5, HBD 1, PSA 68.51, QED 0.4
Compound (SMILES): C/C(=N\O)c1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RJBXEJYPGVRXEF-DEDYPNTBSA-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 320.35, ALogP 3.41, HBA 5, HBD 2, PSA 74.82, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: STRMEKCWSKYVMT-FNTCUZDCSA-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 375.38, ALogP 4.11, HBA 5, HBD 1, PSA 97.74, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)cc1
InChIKey: NPTUXAFVNPKDDE-LPYMAVHISA-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 382.46, ALogP 4, HBA 4, HBD 2, PSA 50.58, QED 0.38
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1
InChIKey: UNDRSGIWHQULPG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.48, ALogP 2.73, HBA 5, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CS(=O)(=O)N(CC(=O)N/N=C/c1ccccn1)c1ccc(Oc2ccccc2)cc1
InChIKey: WCZQOJJCFJBQRR-HZHRSRAPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.48, ALogP 2.79, HBA 6, HBD 1, PSA 100.96, QED 0.44
Compound (SMILES): CCn1cc(/C=N\NC(=O)c2ccc(F)cc2)cn1
InChIKey: WWFLKMBHHGEHKV-CHHVJCJISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.27, ALogP 1.81, HBA 4, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: JFZIJMPMALJWCW-LNVKXUELSA-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 540.65, ALogP 0.76, HBA 9, HBD 1, PSA 150.36, QED 0.46
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccccn1
InChIKey: XYXPATBKPUCCGG-CXUHLZMHSA-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 300.27, ALogP 1.52, HBA 6, HBD 1, PSA 106.72, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cccc2cccnc12)c1ccccc1O
InChIKey: PFABDVUEADHXQA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): CC1CCC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIKey: SGQQNLWHULXZDP-UVTDQMKNSA-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 292.3, ALogP 3.48, HBA 6, HBD 1, PSA 110.67, QED 0.67
Compound (SMILES): CN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=S)NC(C)(C)C
InChIKey: ADJHAOREQGPZCH-FRKPEAEDSA-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 334.27, ALogP 3.64, HBA 3, HBD 2, PSA 47.86, QED 0.49
Compound (SMILES): COC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccccc2Br)cc1OC
InChIKey: PPGGAPXEUXGXFM-UFFVCSGVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.34, ALogP 3.99, HBA 7, HBD 1, PSA 86.22, QED 0.27
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\Cc1ccccc1F
InChIKey: IPJDGDJLIJEXJW-NBVRZTHBSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.27, ALogP 3.29, HBA 5, HBD 1, PSA 88.87, QED 0.59
Compound (SMILES): Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIKey: RVLXBSYISIMSQS-QGMBQPNBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.23, ALogP 4.45, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): Cc1ccc(/C=N/Cc2ccncc2)c(O)c1
InChIKey: IKJBNYYKWPKOGV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 226.28, ALogP 2.71, HBA 3, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): O=C(N/N=C\c1ccc(OCC(=O)N2CCCC2)cc1)C(=O)Nc1ccccc1F
InChIKey: LYPDVPJTEYILQL-QRVIBDJDSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.42, ALogP 1.92, HBA 5, HBD 2, PSA 100.1, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)o1
InChIKey: OPPVAAIOMIXFFQ-VIZOYTHASA-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 272.26, ALogP 2.08, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccc2nccnc2c1
InChIKey: AOIBETNLCKOXAN-KKBVUKDESA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 1.99, HBA 6, HBD 2, PSA 105.57, QED 0.65
Compound (SMILES): COc1cccc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1O
InChIKey: IBMRAOSJHZVHAS-FRKPEAEDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.33, ALogP 1.27, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1ccncc1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: CCAGOKCJKHRHFS-GIJQJNRQSA-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 327.3, ALogP 0.87, HBA 6, HBD 2, PSA 126.59, QED 0.46
Compound (SMILES): C/C(=N\O)C1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-]
InChIKey: GWNFXMNOXZNBGS-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.31, ALogP 2.17, HBA 5, HBD 2, PSA 82.13, QED 0.29
Compound (SMILES): N#Cc1c(/N=C/c2ccc(Br)s2)sc2c1CCC2
InChIKey: ZZPUWCHQAJQHBB-FRKPEAEDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.27, ALogP 4.68, HBA 4, HBD 0, PSA 36.15, QED 0.73
Compound (SMILES): COc1ccc(/C=N/N=C/c2ccc(OC)c(O)c2)cc1O
InChIKey: VJQJZOHWOCZEGY-BEQMOXJMSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.31, ALogP 2.57, HBA 6, HBD 2, PSA 83.64, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COC(C)=O)c3)c3ccccc3n2)c1
InChIKey: ZXHOKBYNKMVWND-MUFRIFMGSA-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 483.52, ALogP 4.75, HBA 7, HBD 1, PSA 99.11, QED 0.22
Compound (SMILES): CN(C)c1ccc(/C=C/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: HZVQBEMHLWZTOD-SHVGQUPYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.54, ALogP 1.72, HBA 10, HBD 1, PSA 91.24, QED 0.51
Compound (SMILES): CC(C)COc1ccc(C(=O)N/N=C/c2ccoc2)cc1
InChIKey: GCWPTNBBYQKTLF-RQZCQDPDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.33, ALogP 3.08, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cccc(Cl)c2)CC1
InChIKey: CXXRTSRZMBHJJR-XSFVSMFZSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.83, ALogP 3.5, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: WZTQXPNLXCKPCD-AQCBZIOHSA-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 281.66, ALogP 1, HBA 8, HBD 2, PSA 124.26, QED 0.37
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccccn1
InChIKey: NMOVELUNTQSILU-LICLKQGHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.3, ALogP 1.92, HBA 4, HBD 1, PSA 63.58, QED 0.67
Compound (SMILES): Nc1nnnn1/N=C/C(Br)=C/c1ccccc1
InChIKey: ASTHOWUTDWXZAK-XGLIJBRHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5439 nM (pChEMBL 5.260000228881836)
Descriptors: MW 293.13, ALogP 1.53, HBA 6, HBD 1, PSA 81.98, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/O)o2)cc1
InChIKey: HPAWHLYTSAIGMS-KPKJPENVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 232.2, ALogP 2.66, HBA 5, HBD 1, PSA 88.87, QED 0.38
Compound (SMILES): CN1C(=O)/C(=C/c2cccs2)S/C1=N/c1ccc(C(=O)O)cc1
InChIKey: AWFVWUJHIZWOEF-WBCCSYDZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.42, ALogP 3.68, HBA 5, HBD 1, PSA 69.97, QED 0.86
Compound (SMILES): CCc1cc(/C(Cc2ccc3ccccc3n2)=N\O)c(O)cc1O
InChIKey: MXNFQVAWKYNHNY-FXBPSFAMSA-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 322.36, ALogP 3.63, HBA 5, HBD 3, PSA 85.94, QED 0.39
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: DGRCVFXXVKGBKP-ODLFYWEKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.33, ALogP 1.26, HBA 6, HBD 2, PSA 126.59, QED 0.46
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2O)sc2c1CCC2
InChIKey: DLXCWHRBVRNYAP-GIJQJNRQSA-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 360.39, ALogP 3.78, HBA 7, HBD 1, PSA 102.03, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(c3ccccc3)S2)c(OC)c1
InChIKey: GKFVHMZMICJZDI-YBFXNURJSA-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 355.42, ALogP 3, HBA 6, HBD 1, PSA 72.28, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccncc1
InChIKey: PNPBLEDSINLCIY-CIAFOILYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.86, ALogP 3.89, HBA 7, HBD 2, PSA 126.59, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1Cl)O/N=C(/c1ccccc1)c1ccccn1
InChIKey: QTUFOQYKTMEPDW-NKFKGCMQSA-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 351.79, ALogP 4.74, HBA 4, HBD 1, PSA 63.58, QED 0.42
Compound (SMILES): COc1ccc(CN2C(=O)CC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)S/C2=N/c2ccccc2)cc1
InChIKey: HENCWJSXNNMZNK-KDJFERLWSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 552.68, ALogP 3.22, HBA 7, HBD 2, PSA 131.16, QED 0.42
Compound (SMILES): CC(=O)NC1CCCN(O)C(=O)/C=C(\C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)/C=C(\C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)/C=C(\C)CCOC1=O
InChIKey: VGXYDZCCQDSGLZ-YMYYPMOMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 852.94, ALogP 1.15, HBA 15, HBD 6, PSA 287.82, QED 0.13
Compound (SMILES): COc1cccc(/N=C/c2ccc(O)cc2O)c1
InChIKey: NKYUKROTGDGGHB-OQLLNIDSSA-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 243.26, ALogP 2.86, HBA 4, HBD 2, PSA 62.05, QED 0.81
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C/c1cccs1
InChIKey: BQHSHNVMKKDPPB-VZUCSPMQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.28, ALogP 0.32, HBA 5, HBD 2, PSA 82.92, QED 0.6
Compound (SMILES): Cc1c(N/N=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: AWUNHAUGPCTKTF-KOEQRZSOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.31, ALogP 2.3, HBA 8, HBD 2, PSA 117.8, QED 0.54
Compound (SMILES): Oc1cnnc(N/N=C/C2CC=CCC2)n1
InChIKey: IAJFBHSFXIFFDV-IZZDOVSWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.25, ALogP 1.33, HBA 6, HBD 2, PSA 83.29, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)OCO2
InChIKey: VZSWMGBNMBVEPY-FYJGNVAPSA-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 443.51, ALogP 3.43, HBA 7, HBD 2, PSA 106.09, QED 0.45
Compound (SMILES): CN(C)/C=N/c1nc2ncc(-c3ccc(Cl)cc3)c(/N=C/N(C)C)n2n1
InChIKey: BULDNYBYEPLDOD-CLVAPQHMSA-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 370.85, ALogP 2.89, HBA 6, HBD 0, PSA 74.28, QED 0.51
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)cc1CN1CCOCC1
InChIKey: JDSLWFWJIRPRHN-BRJLIKDPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 512.36, ALogP 2.66, HBA 7, HBD 2, PSA 104.71, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)C1COc2ccccc2O1)c1cc2ccccc2o1
InChIKey: BDZMSYXILSVXJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.35, ALogP 3.11, HBA 5, HBD 1, PSA 73.06, QED 0.59
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIKey: ABUKZRRTEZITBR-JOARMNLUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 499.55, ALogP 4.51, HBA 8, HBD 1, PSA 119.49, QED 0.13
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: XAICQMSAAOJVFN-UVHMKAGCSA-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 484.33, ALogP 4.05, HBA 4, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O
InChIKey: RLXKVQHQPBULGA-CNHKJKLMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.18, ALogP 4, HBA 5, HBD 1, PSA 78.75, QED 0.85
Compound (SMILES): C/C(=N\NC(=O)C(N)=O)c1cccc([N+](=O)[O-])c1
InChIKey: SCZDWBNMBNWFAC-WUXMJOGZSA-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 250.21, ALogP -0.08, HBA 5, HBD 2, PSA 127.69, QED 0.34
Compound (SMILES): CCn1/c(=N\C(=O)CS(=O)(=O)c2ccc(F)cc2)sc2cccc(OC)c21
InChIKey: ISVNQWNRGROAHJ-CZIZESTLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 408.48, ALogP 2.77, HBA 6, HBD 0, PSA 77.73, QED 0.61
Compound (SMILES): C=C(C)CNC(=S)N/N=C(\C)c1ccc(OC)cc1
InChIKey: UMMYMWVAVAFBMI-LFIBNONCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.39, ALogP 2.46, HBA 3, HBD 2, PSA 45.65, QED 0.38