lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)Nc1n[nH]c(Nc2ccc(Cl)cc2)n1
InChIKey: SJVYXOJAIJFAGP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.75, ALogP 2.73, HBA 4, HBD 4, PSA 94.73, QED 0.7
Compound (SMILES): C#CCn1c(S(=O)(=O)Cc2ccc(OC)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIKey: VPPSMUBPAGINDQ-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 442.54, ALogP 4.83, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): Cc1c(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)c(=O)n(-c2ccccc2)n1C
InChIKey: NYBYQTBEWOAVIC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.85, ALogP 3.41, HBA 6, HBD 1, PSA 77.62, QED 0.69
Compound (SMILES): Cc1cc(OCC(=O)O)n2cc(-c3ccccc3)nc2n1
InChIKey: ACOHEGQRNDIVPC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.29, ALogP 2.17, HBA 5, HBD 1, PSA 76.72, QED 0.79
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC3CCCC3)c3ccncc3)n2)cc1
InChIKey: VZKVOGZYKIOGGO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 515.64, ALogP 3.93, HBA 8, HBD 1, PSA 105.9, QED 0.36
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: URHCPLLLYQZREH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.36, ALogP 2.43, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): COc1ccc(N=C(S)N2CCC(c3nc4ccccc4o3)CC2)c(OC)c1
InChIKey: TZKZTLMCPKNYAX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.5, ALogP 4.64, HBA 5, HBD 1, PSA 60.09, QED 0.39
Compound (SMILES): Cc1ccc(-c2nnc(N)s2)cc1
InChIKey: ZLDPCNCAFSBFCX-UHFFFAOYSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 191.26, ALogP 2.1, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CC(C)=O)CC2)cc1
InChIKey: HCDRLPRABAZEHJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.5, ALogP 0.35, HBA 10, HBD 0, PSA 94.6, QED 0.55
Compound (SMILES): Cc1nc(N=C(S)Nc2ccccc2)sc1C
InChIKey: IWPMIALPBTYRGF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.39, ALogP 3.79, HBA 3, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: ZDUDOOVGMYXYIF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.35, ALogP 2.38, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): O=C(c1ccc(F)cc1)c1cnc(Nc2ccccc2)s1
InChIKey: VKILOKGIHZRUIT-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 298.34, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): CCOc1ccc(C(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)cc1.Cl
InChIKey: FMORCEJEQFZQNW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.55, ALogP 3.54, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC)c(OC)c3)ccc12
InChIKey: GIJQOLIDRXHIGQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.51, ALogP 2.32, HBA 8, HBD 1, PSA 105.09, QED 0.43
Compound (SMILES): CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: OTYJLDPIHBKPEC-LDCMCYFOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.53, ALogP 6.7, HBA 2, HBD 0, PSA 27.03, QED 0.44
Compound (SMILES): COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(=O)C2CCC2)C3=N1
InChIKey: OBYZKQHBDBYZCL-GIIVHJRKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 481.51, ALogP 1.33, HBA 9, HBD 0, PSA 114.81, QED 0.47
Compound (SMILES): CC(C)(C)OC1NS(=O)(=O)OCC1NCOC(Cl)(Cl)Cl
InChIKey: JZTUDYFBDNSEDQ-UHFFFAOYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.67, ALogP 1.25, HBA 6, HBD 2, PSA 85.89, QED 0.57
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2
InChIKey: OYEMRTVAOJQNDH-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 463.4, ALogP 3.96, HBA 3, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): CC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: ZTGQUXLCGNRDHZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.57, ALogP 3.6, HBA 5, HBD 1, PSA 76.34, QED 0.77
Compound (SMILES): COc1cc(NC(=O)n2ncc3cc(Cl)ccc32)cc(OC)c1
InChIKey: LYCYMWLBJHPNLO-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 331.76, ALogP 3.79, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): O=C(COC(=O)c1ccc(Br)cc1)NCCc1ccccc1
InChIKey: JEBCPYLTIPMVNP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.22, ALogP 2.96, HBA 3, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: ZXIXVPSNVVNEES-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.46, ALogP 2.46, HBA 5, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1
InChIKey: PPOBCCQZIPXZLX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 2.08, HBA 5, HBD 1, PSA 69.38, QED 0.91
Compound (SMILES): CC(C)c1cnc2c(c1SCC(=O)N1CCCCC1)c(=O)n(C)c(=O)n2C
InChIKey: KJTIMOQTKWLXBX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.51, ALogP 1.86, HBA 7, HBD 0, PSA 77.2, QED 0.74
Compound (SMILES): Cl.O=C(Oc1cccc2cccnc12)c1cccs1
InChIKey: LYWBUZFSUSAVGV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.3, ALogP 3.52, HBA 4, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: QHWNLASDFCYTTG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 478.01, ALogP 3.92, HBA 4, HBD 1, PSA 86.79, QED 0.62
Compound (SMILES): Cc1ccccc1CN1CCc2nc(Nc3ccc4c(c3)OCCO4)ncc2C1
InChIKey: LANAMGFFFTUGOL-UHFFFAOYSA-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 388.47, ALogP 3.86, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N2CCCC2)CN1C(=O)c1ccccc1
InChIKey: YZYSUDWJVZGMMO-XUQXIDOOSA-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 532.57, ALogP 2.76, HBA 6, HBD 0, PSA 101.06, QED 0.4
Compound (SMILES): O=C(CN1C(=O)CSC1=O)Nc1ccccc1N1CCOCC1
InChIKey: USTVRJKCSXUEOI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.39, ALogP 1.16, HBA 6, HBD 1, PSA 78.95, QED 0.89
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1
InChIKey: GURGVJOHIGYMIH-RGEXLXHISA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1340 nM (pChEMBL 5.873000144958496)
Descriptors: MW 411.41, ALogP 2.23, HBA 6, HBD 1, PSA 111.01, QED 0.44
Compound (SMILES): O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChIKey: ZGIAVNDKPDSLIA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.37, ALogP 2.01, HBA 7, HBD 0, PSA 77.32, QED 0.7
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(O)c1.O=C(O)C(=O)O
InChIKey: LVKQSLQWXAWTMU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.35, ALogP 3.13, HBA 6, HBD 2, PSA 68.54, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: LRSSKDPFCISNGI-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 18635 nM (pChEMBL 4.730000019073486)
Descriptors: MW 341.8, ALogP 3.44, HBA 4, HBD 0, PSA 49.58, QED 0.72
Compound (SMILES): COCCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: OLISKNSREZHXGQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 510.58, ALogP 0.99, HBA 11, HBD 2, PSA 153.5, QED 0.31
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCn3cnc4onc(-c5ccc(F)cc5)c4c3=O)CC2)cc1
InChIKey: FJQCVVPXFBRQMY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.51, ALogP 3.13, HBA 8, HBD 0, PSA 101.54, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2onc(C)c2Cl)c(OC)cc1Cl
InChIKey: JKRWSZILDCLOLF-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 331.16, ALogP 3.56, HBA 5, HBD 1, PSA 73.59, QED 0.93
Compound (SMILES): CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1
InChIKey: DDHTZTLRIHBLBA-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.49, ALogP 3.76, HBA 5, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): CC/C(NNC(=O)c1ccccc1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: FLEXKPIDOCLQIA-FOCLMDBBSA-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 384.44, ALogP 2, HBA 5, HBD 3, PSA 107.61, QED 0.41
Compound (SMILES): COc1cc(CNCCc2ccc(F)cc2)ccc1OCc1ccc(Cl)nc1.Cl
InChIKey: CJQIEIFAAMARQN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 400.88, ALogP 4.79, HBA 4, HBD 1, PSA 43.38, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1
InChIKey: CPTWCRGKUNCFET-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.51, ALogP 3.21, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(Cc1ccccc1)c(=O)n2Cc1c(C)cc(C)cc1C
InChIKey: FPHCBWFDPAAUMH-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 503.67, ALogP 5.04, HBA 6, HBD 0, PSA 64.31, QED 0.36
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: ZUYGRTAXGOBVSV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.89, ALogP 4.61, HBA 7, HBD 0, PSA 73.81, QED 0.33
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccc(OC)c(OC)c1
InChIKey: JNABOFLGMOKHRB-SFHVURJKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.46, ALogP 2.77, HBA 5, HBD 3, PSA 101.68, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2CCCOC)cc1
InChIKey: VDXZNCZWKDJNNK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.5, ALogP 3.07, HBA 6, HBD 1, PSA 105.25, QED 0.34
Compound (SMILES): COc1ccc(OC2C=CC(C#Cc3ccc(F)cc3F)OC2CO)cc1
InChIKey: QWSXXVLWKGHNHH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.37, ALogP 3.09, HBA 4, HBD 1, PSA 47.92, QED 0.66
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: AAFGIQSTTNXKHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.95, ALogP 2.5, HBA 7, HBD 2, PSA 130.88, QED 0.32
Compound (SMILES): Cc1ccsc1/C=C/C1=NCCCN1C.O=C(O)C(O)C(O)C(=O)O
InChIKey: GGXQONWGCAQGNA-FXRZFVDSSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.34, ALogP 2.8, HBA 3, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1cccc(Cl)c1
InChIKey: YTPAFQIMFNEEJJ-FNORWQNLSA-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 375.88, ALogP 4.13, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccco1
InChIKey: XPHAPQDWSYYERN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.28, ALogP 3.09, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)c(CN3CCN(C)CC3)c(O)c2c1
InChIKey: MQBUUXCSDWKGFR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.46, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(NC(=O)Cc2ccc(Cl)c(Cl)c2)Nc2ccccc2N=C1C
InChIKey: KPOJURCAAOIEHP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.31, ALogP 4.64, HBA 5, HBD 2, PSA 79.79, QED 0.67
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UYFRVVJDZMMJRI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.33, ALogP 3.46, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: RSVMZNVZCLPKSE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.05, HBA 6, HBD 0, PSA 83.72, QED 0.57
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCN=C1SCc1ccccc1
InChIKey: MYKAEFIROSUYOL-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: PubChem BioAssay. Counterscreen for activators of Transthyretin (TTR) transcription: Luminescence-based cell-based high throughput dose response assay to identify inhibitors of Transthyretin (TTR) transcription in HuH7 hepatoma cells.   (Class of assay: confirmatory) 
Measurement: IC50 = 70678 nM (pChEMBL 4.150000095367432)
Descriptors: MW 340.45, ALogP 3.59, HBA 4, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): C#CC(CC)(CC)NC(=O)Nc1ccccc1C(=O)OC
InChIKey: YTKBXEMGGGNOIQ-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 288.35, ALogP 2.79, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc(OC)c1OC
InChIKey: OJDPMBYIFXOPJM-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 422.5, ALogP 3.04, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)C(CS(=O)(=O)Cc2ccccc2Cl)N3)cc1
InChIKey: PBSZBXVQOAXUBD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 514, ALogP 3.63, HBA 6, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BTFOGISTOKSZMJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.47, ALogP 2.67, HBA 6, HBD 2, PSA 102.96, QED 0.69
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCC)[C@H]2CCCO)cc1
InChIKey: YEOYHFGEGGZHBB-IPJJNNNSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.45, ALogP 3.15, HBA 5, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): COc1ccc(OCCNC(=O)c2ccccc2OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: DKQNUYIWYFWONK-UHFFFAOYSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.52, ALogP 3.48, HBA 6, HBD 3, PSA 114.99, QED 0.36
Compound (SMILES): CC1CCCCC1NC(=O)CN1CCC(O)(c2ccc3c(c2)OCO3)CC1
InChIKey: ZCSDJVGKLBEGCJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.48, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.85
Compound (SMILES): COc1ccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: BKUMZTJLRXKYLZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.43, ALogP 4.78, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CN(c1ccc(C(=O)NCc2cccs2)cc1)S(=O)(=O)c1ccccc1
InChIKey: BWRMGOYEFYVLJD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.5, ALogP 3.5, HBA 4, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CPRRZFSJSSPKMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.42, ALogP 1.87, HBA 4, HBD 3, PSA 104.37, QED 0.73
Compound (SMILES): CCCN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1
InChIKey: CRMHUYUCEMLIEO-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 424.55, ALogP 1.42, HBA 7, HBD 1, PSA 75.4, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)c2cnn3c(C)c(Cc4c(F)cccc4Cl)c(C)nc23)cc1
InChIKey: MHZALHVZXZRHRR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.92, ALogP 4.67, HBA 5, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): CCC(C)[C@H](NC(=O)NC(C)C)C(=O)O
InChIKey: FSOVBBLQUJOBFS-MQWKRIRWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.28, ALogP 1.19, HBA 2, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): Cc1cc(O)nc2c(C)c(Cl)ccc12
InChIKey: UASKNUBMLMFPOP-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 207.66, ALogP 3.21, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CC(=O)O.COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@H](C)N[C@@H]4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12
InChIKey: IHCBLDDSPLYUGN-ZODOTUICSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 756.9, ALogP 9.05, HBA 10, HBD 8, PSA 163.9, QED 0.09
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIKey: ZKXKXDGQKCRDAN-UHFFFAOYSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 494.5, ALogP 3.54, HBA 9, HBD 1, PSA 111.89, QED 0.37
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4cc(C)ccn4)CC3)cc2CC1C
InChIKey: XIOICZXJOLTBDU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.62, ALogP 3.41, HBA 5, HBD 2, PSA 108.47, QED 0.65
Compound (SMILES): COc1c(/C=C2/C(=O)NC(=O)N(C)C2=O)c(CCN(C)C(=O)c2ccccc2)cc2c1OCO2
InChIKey: FVTFBLAMRNBDGF-ATVHPVEESA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.46, ALogP 1.83, HBA 7, HBD 1, PSA 114.48, QED 0.51
Compound (SMILES): COc1ccccc1-c1noc(-c2ccc(N(C)Cc3ccccc3)c([N+](=O)[O-])c2)n1
InChIKey: CFNUAGWAKJBVAK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.44, ALogP 4.96, HBA 7, HBD 0, PSA 94.53, QED 0.31
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2
InChIKey: QLNXOWFUYRMNEN-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.96, ALogP 3.87, HBA 6, HBD 1, PSA 76.88, QED 0.46
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccncc1)N(CC1CCCO1)C(=O)C(F)(F)F
InChIKey: ROHLIKBQEIZFMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.44, ALogP 3.14, HBA 4, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccc(C#N)cc1
InChIKey: IYQNLRGHTMLACP-OVCLIPMQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.33, ALogP 2.15, HBA 4, HBD 2, PSA 86.92, QED 0.66
Compound (SMILES): COC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIKey: KBLBPNMXNOXIFH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.23, ALogP 2.11, HBA 4, HBD 1, PSA 62.13, QED 0.86
Compound (SMILES): CCCN(CCC)c1ccc(C(O)c2nnc(-c3ccccc3)o2)cc1
InChIKey: BOGKBNUNSFVUEA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.45, ALogP 4.44, HBA 5, HBD 1, PSA 62.39, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccccc1C(=O)O
InChIKey: CEAJZZGXKUABQC-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.32, ALogP 1.92, HBA 6, HBD 2, PSA 146.92, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: QOERFQNNUOOUBR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.38, ALogP 2.97, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): NC12CC3CC(CC(C3)C1)C2.NC12CC3CC(CC(C3)C1)C2.O=C(O)/C=C\C(=O)O
InChIKey: QRVSGLPZAFQGCE-KSBRXOFISA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 151.25, ALogP 1.91, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): COc1cc(OC)c(NC(=O)CN2C(=O)CCn3nc(-c4cccn4C)cc32)cc1Cl
InChIKey: CULWDDRCVYWFAA-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 443.89, ALogP 2.93, HBA 7, HBD 1, PSA 90.62, QED 0.63
Compound (SMILES): Cc1ccc(CC(=O)NCc2nc(-c3cccc(C)c3)no2)cc1
InChIKey: WNFWNWPKVXDYFC-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 321.38, ALogP 3.21, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=c1c2ccccc2oc2nc3n(c(=O)c12)CCCS3
InChIKey: BLSDBWLPHJIFMF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.31, ALogP 2, HBA 6, HBD 0, PSA 65.1, QED 0.47
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIKey: VBXJQIQCPNGWTN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.49, ALogP 3.66, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FTEBNUHKCHOBIO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.29, ALogP 3.49, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: IAAMHVZEYKSOTN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.53, ALogP 2.68, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): COCC(=O)N1CCCN(c2nc3c(C)cccc3cc2C#N)CC1
InChIKey: OLZHCDOWXLKZAF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.41, ALogP 2.1, HBA 5, HBD 0, PSA 69.46, QED 0.86