lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(NC(S)=Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c1
InChIKey: WKYUYROGEXMNCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.32, ALogP 6.05, HBA 5, HBD 2, PSA 80.42, QED 0.18
Compound (SMILES): C=CCNC(=S)NNc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: FKJDQTBTNSTNEL-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.48, ALogP 1.05, HBA 7, HBD 3, PSA 81.24, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: FSYDGOVQRARHLJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.38, ALogP 4.07, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CC(NC(=O)c1ccc(Br)o1)c1ccccc1
InChIKey: BCNJDYPEKPMJHA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.15, ALogP 3.53, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1
InChIKey: DKCNXHOCGXTEGV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 497.98, ALogP 4.55, HBA 6, HBD 1, PSA 78.43, QED 0.44
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)cnn1-c1ccccc1
InChIKey: MMQBJRNNHVSVHT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 478.57, ALogP 3.15, HBA 8, HBD 1, PSA 87.9, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccco2)cc1
InChIKey: NYTGEBIBTPOFKY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.43, ALogP 3.98, HBA 3, HBD 0, PSA 50.52, QED 0.68
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: CIYMQMGETDSFSM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.42, ALogP 1.84, HBA 6, HBD 0, PSA 89.98, QED 0.4
Compound (SMILES): CC(CCc1nc2ccccc2s1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IVBASDRKBCHBSP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.49, ALogP 5.65, HBA 4, HBD 2, PSA 53.35, QED 0.47
Compound (SMILES): CC(=O)c1nc(N2C(=O)C3CC=C(C)CC3C2=O)sc1C
InChIKey: RAUXZORLYBTZAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 304.37, ALogP 2.5, HBA 5, HBD 0, PSA 67.34, QED 0.48
Compound (SMILES): Cn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O
InChIKey: SLGOWNPJQDMMTE-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 262.31, ALogP 3.11, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCOCC1
InChIKey: DHWMHBVFMVLDNF-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.33, ALogP 0.9, HBA 6, HBD 0, PSA 85.15, QED 0.61
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O
InChIKey: CQQFOVSFLFWXTA-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 512.63, ALogP 5.58, HBA 6, HBD 1, PSA 79.47, QED 0.34
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CC(C)C
InChIKey: GPDJHKCBUGJUDA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.6, ALogP 5.74, HBA 7, HBD 0, PSA 86.05, QED 0.32
Compound (SMILES): C=C(CC1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)[C@H]2C[C@@H]2CCN(C(=O)OCC)S(=O)(=O)c2ccc(C)cc2)CC1)c1ccccc1
InChIKey: VBYQSVIQXIMCFH-ZWGRPSGYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 696.85, ALogP 7.94, HBA 5, HBD 1, PSA 92.78, QED 0.13
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(F)cc1
InChIKey: HARSRNJLYPAIMF-UHFFFAOYSA-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 271.29, ALogP 2.53, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1ccc(Cc2nnc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)[nH]2)cc1
InChIKey: WQYOPKIHUXZIPW-OKILXGFUSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 2.08, HBA 5, HBD 1, PSA 88.18, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(=O)O)c2C)cc1
InChIKey: CJWQGASYHQDZIX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.33, ALogP 2.88, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: PLXIPEBXLVKFAJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 466.79, ALogP 4.16, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): O=C(CSCc1cccc(Br)c1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: QBSSKIZTFDHQPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.29, ALogP 5.18, HBA 4, HBD 2, PSA 77.81, QED 0.58
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc3oc(=O)c4ncn(C)c4c3c2)ccc1Br
InChIKey: UWXJTHJTKYNBQW-UHFFFAOYSA-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 448.3, ALogP 3.55, HBA 6, HBD 1, PSA 94.2, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc3c(=O)[nH]c(=O)n(C)c3[nH]2)cc1
InChIKey: ZOIJTHOTSFXROS-UHFFFAOYSA-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 287.28, ALogP 0.7, HBA 6, HBD 3, PSA 104.8, QED 0.66
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nncn3c2cc2oc(C)cc23)c(C)c1
InChIKey: WTJJBJPMXSSMFN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.47, ALogP 4.44, HBA 6, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIKey: LWMSMDUIHGKIMW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.87, ALogP 2.76, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: KRNUJZCBLXRNHZ-JCVZRTNVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 593.77, ALogP 3.51, HBA 6, HBD 5, PSA 137.66, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: BQSGTBZOYSXJKP-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.35, ALogP 3.41, HBA 3, HBD 2, PSA 53.6, QED 0.9
Compound (SMILES): COC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: XDFLHUVDWKJKSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.37, ALogP 2.25, HBA 8, HBD 0, PSA 83.04, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2cccs2)N=C1C
InChIKey: VXYOBYSQSRZBQJ-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.32, ALogP 2.94, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): Nc1ccc2oc3ccccc3c2c1
InChIKey: FFYZMBQLAYDJIG-UHFFFAOYSA-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 183.21, ALogP 3.17, HBA 2, HBD 1, PSA 39.16, QED 0.54
Compound (SMILES): Cc1ccc(C2=NN(Cc3nnc(-c4ccccc4)o3)C(=O)SC2)cc1
InChIKey: KRMHPOMHLLMMTO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.43, ALogP 4.12, HBA 6, HBD 0, PSA 71.59, QED 0.7
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIKey: UXOAOUITLQTDJV-UHFFFAOYSA-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 313.36, ALogP 2.2, HBA 4, HBD 1, PSA 65.79, QED 0.94
Compound (SMILES): Cc1c(C(=N)C(C#N)C#N)c(=N)oc2c1ccc1ccccc12
InChIKey: WJQVJKAILFHHJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.32, ALogP 3.41, HBA 5, HBD 2, PSA 108.42, QED 0.56
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)c3nnnn3c2c1
InChIKey: HEGAPMRLXAQUBN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.53, ALogP 2.96, HBA 7, HBD 0, PSA 89.69, QED 0.46
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1cc(O)ccc1[N+](=O)[O-]
InChIKey: BJBBZPROXHUOGW-ARJAWSKDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.18, ALogP 0.88, HBA 5, HBD 3, PSA 129.77, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: VKLJERDOVVPTLR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5898 nM (pChEMBL 5.230000019073486)
Descriptors: MW 426.93, ALogP 3.43, HBA 7, HBD 0, PSA 61.82, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: JINNWFWPDYOYLT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.37, ALogP 2, HBA 5, HBD 0, PSA 69.93, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(O)cc1
InChIKey: FEEYXEFILMOOBD-LREOWRDNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.3, ALogP 3.06, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): COc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1
InChIKey: FNUWPCJDJVWGMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.61, ALogP 4.92, HBA 5, HBD 1, PSA 50.11, QED 0.49
Compound (SMILES): Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CCOCC3)n12
InChIKey: MPCSTQNLSZJCNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.45, ALogP 0.8, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1
InChIKey: ZVRWECHSZKIITD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.46, ALogP 5.32, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl
InChIKey: DGPZZJWXSCTRCP-UHFFFAOYSA-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 327.82, ALogP 4.43, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: AAYRGDQNTTZCOL-VAWYXSNFSA-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 493.48, ALogP 1.68, HBA 9, HBD 2, PSA 170.63, QED 0.2
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2COCC=C12
InChIKey: OHNMABALIOWWMV-UHFFFAOYSA-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 303.32, ALogP 1.52, HBA 6, HBD 1, PSA 119.51, QED 0.84
Compound (SMILES): Cc1nccc2c1[nH]c1cc(O)ccc12.Cl
InChIKey: IBINNLDPMFWTTI-UHFFFAOYSA-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 198.22, ALogP 2.73, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c1
InChIKey: FAMWJJKPPNXPSZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.49, ALogP 4.11, HBA 6, HBD 1, PSA 85.99, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(C)oc2C)c1
InChIKey: CXRFWYLBCCYYAU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.48, ALogP 2.72, HBA 6, HBD 1, PSA 105.92, QED 0.67
Compound (SMILES): O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccco1
InChIKey: JKAVNLSUGXDGAZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.29, ALogP 3.72, HBA 5, HBD 0, PSA 65.74, QED 0.54
Compound (SMILES): Cl.O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2)CC1
InChIKey: QSZUHXVCDYJBCM-UHFFFAOYSA-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 399.47, ALogP 1.57, HBA 5, HBD 0, PSA 78, QED 0.78
Compound (SMILES): Cc1cccc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: HPFJVSRZYNTHHT-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.34, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1
InChIKey: DTPGAKREZYJWDO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.34, ALogP 2.93, HBA 5, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: LCEUJENGMKMWJS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.37, ALogP 4.27, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIKey: WZNBZKPDJUMMSQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.51, ALogP 3.86, HBA 6, HBD 0, PSA 96.61, QED 0.49
Compound (SMILES): Cn1c(=O)c2nc(Nc3ccccc3)[nH]c2n(C)c1=O
InChIKey: RXCJTNUAETXUOY-UHFFFAOYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.28, ALogP 0.7, HBA 6, HBD 2, PSA 84.71, QED 0.72
Compound (SMILES): CCC(NC(=O)Nc1cc(OC)c(OC)c(OC)c1)(C(F)(F)F)C(F)(F)F
InChIKey: MCIGYHZOCDWKMT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.31, ALogP 4.11, HBA 4, HBD 2, PSA 68.82, QED 0.7
Compound (SMILES): COC(=O)/C=C1\SC(NNC(=O)c2ccccc2)=NC1=O
InChIKey: LUVSSBPIBSWFHX-CLFYSBASSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.31, ALogP 0.61, HBA 6, HBD 2, PSA 96.86, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)nn1
InChIKey: SXLNEBOJVPAVMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.47, ALogP 3.88, HBA 5, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2
InChIKey: WUXSRILVTCNVAY-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.36, ALogP 2.59, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1
InChIKey: LEUFIPGJGDJGLA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.37, ALogP 3.8, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: PEGHIALUVOERBX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.5, ALogP 1.82, HBA 6, HBD 1, PSA 66.81, QED 0.81
Compound (SMILES): COc1ccc(Nc2nnc(Cc3ccc(Cl)cc3)c(O)n2)c(OC)c1
InChIKey: AMRVAWYQKCDRQK-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.81, ALogP 3.58, HBA 7, HBD 2, PSA 89.39, QED 0.68
Compound (SMILES): CC(Cc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: KDVVPULXYNGHFJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.34, ALogP 3.79, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): Cc1cc(NCc2ccc(F)cc2)nc2cc(Cl)ccc12
InChIKey: ZBJWTDUYHOTWSB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.76, ALogP 4.95, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)O)cc2)c1
InChIKey: MQUZEFHEOKHZSR-GDNBJRDFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.32, ALogP 3.24, HBA 3, HBD 2, PSA 90.19, QED 0.67
Compound (SMILES): CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIKey: CIWBQSYVNNPZIQ-UHFFFAOYSA-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 504.6, ALogP 3.82, HBA 7, HBD 1, PSA 106.97, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)C(=O)OCc1ccccc1
InChIKey: MMCQUALYZOZDBO-INIZCTEOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.48, ALogP 2.47, HBA 5, HBD 2, PSA 104.39, QED 0.58
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCC1CCCN(Cc2cccc3nonc23)C1
InChIKey: HYPWPIADLHLKDE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 2.55, HBA 6, HBD 1, PSA 88.33, QED 0.66
Compound (SMILES): CC(=O)c1ccc(Nc2nc(=O)c3cccnc3s2)cc1
InChIKey: XQQOOTQGWLYPAW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.34, ALogP 3, HBA 6, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2C1c1cccnc1
InChIKey: ZXWPSQHMWUTNIF-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 417.47, ALogP 2.66, HBA 7, HBD 1, PSA 96.44, QED 0.64
Compound (SMILES): COc1cc(OC)cc(-c2nnc(S)n2-c2ccc3c(c2)OCCO3)c1
InChIKey: GAWRFVHVQPEOTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.42, ALogP 3.01, HBA 8, HBD 1, PSA 67.63, QED 0.71
Compound (SMILES): O=C1/C(=C/c2cccs2)SC(=S)N1CCC(=O)N1CCCCC1CCO
InChIKey: JNSQKOWTDKNPMY-QINSGFPZSA-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 410.59, ALogP 3.1, HBA 6, HBD 1, PSA 60.85, QED 0.58
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccccc1O
InChIKey: UXAIMDJGWGDSRY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.31, ALogP 1.15, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): C=CCn1c(S)nnc1CSc1ccc(C)cc1
InChIKey: BJGFRVPLSOJZEK-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.42, ALogP 3.35, HBA 5, HBD 1, PSA 30.71, QED 0.52
Compound (SMILES): CC(C)N(C#N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WRXRNPUCCPZFQH-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.4, ALogP 0.24, HBA 9, HBD 0, PSA 90.64, QED 0.57
Compound (SMILES): COc1ccc(NC(S)=NN2C(C)CCCC2C)cc1
InChIKey: ONHCMFCIWAEVCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.44, ALogP 3.57, HBA 3, HBD 2, PSA 36.86, QED 0.51
Compound (SMILES): CCOc1ccc(N2C(=O)C3Sc4nc(O)sc4C(/C=C/c4ccccc4)C3C2=O)cc1
InChIKey: WFVXIJBRKAUYAT-MDWZMJQESA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.57, ALogP 4.71, HBA 7, HBD 1, PSA 79.73, QED 0.55
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCC(N4CCCCC4)CC3)ccc2S/C1=C\c1ccccc1
InChIKey: XIWDABQQELXJPA-ULJHMMPZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 21246 nM (pChEMBL 4.670000076293945)
Descriptors: MW 447.6, ALogP 4.86, HBA 4, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)n1cc(C(=O)c2cc(Cl)ccc2O)cn1
InChIKey: XSPPHUABMMXWPJ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.24, ALogP 4.15, HBA 6, HBD 1, PSA 81.42, QED 0.65
Compound (SMILES): CCc1cc(C(=O)NN=C(S)NCc2ccccc2)cs1
InChIKey: SPDCQEIQMVGRPD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.45, ALogP 3.03, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: SPKTYROISMAOCH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 2.97, HBA 2, HBD 1, PSA 57.61, QED 0.87
Compound (SMILES): CCSc1nnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)s1
InChIKey: QBGVPYUGNGPTQZ-UHFFFAOYSA-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 414.51, ALogP 3.45, HBA 7, HBD 1, PSA 88.33, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1OC
InChIKey: RSTPUMSZYMPYCJ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 3.89, HBA 6, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): O=C(Cn1cn[n+](CC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: SAJPULNKRMQMHD-UHFFFAOYSA-M
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 420.23, ALogP 3.15, HBA 6, HBD 0, PSA 98.98, QED 0.25
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1
InChIKey: JHDIOWVNTFKWPS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.5, ALogP 4.26, HBA 5, HBD 0, PSA 76.3, QED 0.62
Compound (SMILES): Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIKey: FRYPONBSMRNSKF-SNAWJCMRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): CSc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIKey: OZFRBDYYNVYSBY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.94, ALogP 3.46, HBA 4, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1cc(CCCN2C(S)=NC[C@@H]2Cc2ccccc2)cc(OC)c1OC
InChIKey: FUWNZQHVQHJGKG-SFHVURJKSA-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 400.54, ALogP 3.86, HBA 5, HBD 1, PSA 43.29, QED 0.65
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: LWMGKFARXOYPGR-ONEGZZNKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.64, ALogP 1.62, HBA 3, HBD 3, PSA 103.7, QED 0.72
Compound (SMILES): O=C(CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HVBTZDOCHOTHDH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 378.36, ALogP 3.73, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): CC(=O)Nc1nonc1-c1ccccc1
InChIKey: SKXMBHAZGWCGGR-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 203.2, ALogP 1.69, HBA 4, HBD 1, PSA 68.02, QED 0.81