lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: MPABATCFWLADHN-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.39, ALogP 2.35, HBA 7, HBD 1, PSA 90.02, QED 0.75
Compound (SMILES): CCOC(=O)NC(=O)CSc1ccc2ccccc2n1
InChIKey: CUAJLIXPDPLUQQ-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 290.34, ALogP 2.6, HBA 5, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): COc1cc2[nH]c(=S)n(Cc3ccc(C)cc3)c(=O)c2cc1OC
InChIKey: MXIRTUFAXFVITF-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 342.42, ALogP 3.43, HBA 5, HBD 1, PSA 56.25, QED 0.74
Compound (SMILES): O=C(NCC1CCCO1)[C@@H]1CSC2c3ccccc3C(=O)N21
InChIKey: XJIGKVDNTOPGND-QCIACWGRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.4, ALogP 1.55, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(F)cc2)C(C(C)=O)=C(C)N1
InChIKey: WNEBHVHSWFDSFM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.44, ALogP 3.41, HBA 6, HBD 1, PSA 79.19, QED 0.77
Compound (SMILES): CC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1
InChIKey: MMZPXYKMQBKGEX-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 287.81, ALogP 2.9, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): COc1ccc(C(CC(=O)N2CCCCC2)NC(=O)C(F)(F)F)cc1
InChIKey: HIEYOBWPKDNUNH-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 358.36, ALogP 2.82, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2cc(Br)cnc2N)CC1
InChIKey: VZAACTLWDFYQLF-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 407.29, ALogP 1.33, HBA 6, HBD 2, PSA 114.62, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1C1(c2ccccc2)NC(=O)NC1=O
InChIKey: XKRCKLOAAYRZJQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.35, ALogP 2.56, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C(NN=C1CCCCCC1)c1cc2ccccc2cc1O
InChIKey: XISTXTRAIFJZRD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.37, ALogP 3.99, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CCOC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: FIERUKGLFRLPOE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.34, ALogP 1.98, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CCc1nnc(-n2nc(C)cc2-c2ccccc2)n1N.Cl
InChIKey: TZLNLFLSAMGKQD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 268.32, ALogP 1.72, HBA 6, HBD 1, PSA 74.55, QED 0.73
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: GPGQWVVPGUBEHR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 590.47, ALogP 4.11, HBA 9, HBD 0, PSA 108.44, QED 0.21
Compound (SMILES): CC(C)=CC(=O)N1CCCc2ccccc21
InChIKey: LLDXRZZWHKLVLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 215.3, ALogP 2.93, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCN(c2ccccc2F)CC1
InChIKey: LLFDWXWHUQDAFA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.47, ALogP 3.96, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)Nc1ccccn1
InChIKey: QTPSKNHDZLFWHK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 277.78, ALogP 4.07, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=O)c1nc2nc(C)cc(C)n2n1
InChIKey: BDUJFMJQNNXBPS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.79, ALogP 1.48, HBA 7, HBD 2, PSA 110.51, QED 0.67
Compound (SMILES): CCC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1
InChIKey: JDEPCGBGWGSUAO-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 287.24, ALogP 1.94, HBA 4, HBD 1, PSA 65.79, QED 0.9
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3Cl)c2)CC1
InChIKey: APDONTCKDHZLHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.92, ALogP 2.21, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCc5ccccc54)sc3nc12
InChIKey: SHEIJKBDSFBYIO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.45, ALogP 4.54, HBA 4, HBD 1, PSA 59.22, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCCCCC2)ccc1O
InChIKey: ZQCUNZDYCNGTEP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 250.3, ALogP 2.68, HBA 4, HBD 1, PSA 66.61, QED 0.66
Compound (SMILES): CCN=C(S)NNC(=O)c1cccnc1
InChIKey: WCTGEPHSIRRVFB-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 224.29, ALogP 0.62, HBA 3, HBD 3, PSA 66.38, QED 0.3
Compound (SMILES): Cc1cc(C)n(CCN(C)C(=O)CCc2nnc(CCC3CCCCC3)o2)n1
InChIKey: WDCKRAPZNWIBQD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.53, ALogP 3.49, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCN(CC)CCCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12
InChIKey: IDENBCCOQAOLDP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.44, ALogP 2.27, HBA 4, HBD 2, PSA 74.57, QED 0.68
Compound (SMILES): COc1ccc(CN(Cc2cc3cc(C)ccc3nc2O)C(=O)N(C)C)cc1
InChIKey: WZXJFTZNQLBLFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 3.94, HBA 4, HBD 1, PSA 65.9, QED 0.73
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1
InChIKey: ZNPUCHJLCHSGTM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.38, ALogP 2.1, HBA 5, HBD 2, PSA 101.57, QED 0.81
Compound (SMILES): COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCCCC4)cc1
InChIKey: NHLZNZCCQRQBQW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 326.42, ALogP 3.86, HBA 5, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): C=CCNc1nnc(SCC(=O)N2CCCCC2)c2ccccc12
InChIKey: QEAGUQGAHXBMLP-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 342.47, ALogP 3.33, HBA 5, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)cc2n1
InChIKey: XUFJISGRUXKMPQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.44, ALogP 3.6, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)C3=COCCO3)sc2c1
InChIKey: CBQUMPZSJWOQMO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.37, ALogP 0.77, HBA 7, HBD 2, PSA 120.61, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1CC(=O)O
InChIKey: JKXLUHFYNUHVHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.18, ALogP 3.02, HBA 3, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): Oc1nc2ccccc2n1CCCSc1cnc2ccccc2n1
InChIKey: NTCLOTIYKPORPK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.42, ALogP 3.87, HBA 6, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): Cl.O=C(NCCNCCO)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: DEDMCTLTMRFQDN-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 331.37, ALogP -0.04, HBA 6, HBD 4, PSA 103.59, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)C2(c3ccc(NC(=O)c4ccc(OC(C)=O)cc4)cc3)CCCC2)cc1
InChIKey: FMQOPDYVNCVVTD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.54, ALogP 5.32, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)n3ccnc3C)ccc2c1
InChIKey: LNEWJKIHBLFKEB-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 316.38, ALogP 2.98, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccncc2)cc(C)c1Cl
InChIKey: WLLGFKGONQFZNH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.75, ALogP 3.37, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): c1ccc(-n2nnnc2CN2CCOCC2)cc1
InChIKey: IOBMFBXPJUNEJJ-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 = 1584893.2 nM (pChEMBL 2.799999952316284)
Descriptors: MW 245.29, ALogP 0.49, HBA 6, HBD 0, PSA 56.07, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCCN1Cc1cccc(C(F)(F)F)c1
InChIKey: WNOUQOQYGRWTRQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.34, ALogP 3.62, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1
InChIKey: VLXKKLBPHRIIRN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.34, ALogP 4.02, HBA 3, HBD 0, PSA 46.38, QED 0.63
Compound (SMILES): CCOC(=O)c1cc2c(nc1N=C(S)Nc1ccccc1)CC(C)(CC)OC2
InChIKey: FOJSFYSVCCQUQP-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 399.52, ALogP 4.53, HBA 5, HBD 2, PSA 72.81, QED 0.33
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N1CCN(Cc2ccncc2)CC1.O=C(O)C(=O)O
InChIKey: KOSGZVJZMUCTLQ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  62190 nM (pChEMBL 4.205999851226807)
Descriptors: MW 361.45, ALogP 2.96, HBA 4, HBD 0, PSA 45.67, QED 0.7
Compound (SMILES): Cc1nn(-c2nc3ccccc3n2Cc2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIKey: VGYHECUZUJAEFW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.48, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.51
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIKey: YVZWXLQMUJGNQV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.45, ALogP 3.24, HBA 5, HBD 1, PSA 73.86, QED 0.72
Compound (SMILES): O=C1CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CCN1
InChIKey: VXRONVNIWVPYLE-DUXPYHPUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.16, ALogP 1.97, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C1CN(CC(=O)N2CCOCC2)c2ccccc2O1
InChIKey: MSKDIFMXNBOFGA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.29, ALogP 0.27, HBA 5, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): Cc1ccc(N=C(S)C2=C(O)c3ccccc3N(C)S2(=O)=O)cc1
InChIKey: HEULRMMFXLYWJT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.46, ALogP 3.66, HBA 4, HBD 2, PSA 69.97, QED 0.49
Compound (SMILES): Cc1cccc(Cn2c(NCC(C)O)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: SQPSJIHOKIZGIB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.41, ALogP 0.58, HBA 8, HBD 2, PSA 94.08, QED 0.7
Compound (SMILES): O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: CGQOKKARJMHAJG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.36, ALogP 4.4, HBA 3, HBD 0, PSA 51.21, QED 0.53
Compound (SMILES): NC(=NOC(=O)CCCOc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: GPMUKEIZCUXRDG-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 53400 nM (pChEMBL 4.269999980926514)
Descriptors: MW 343.34, ALogP 2.62, HBA 6, HBD 1, PSA 117.05, QED 0.2
Compound (SMILES): Cc1ccc(C(=O)O)cc1N=C(S)Nc1ccc(Cl)cc1Cl
InChIKey: HXPZIFSWLLXYFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.25, ALogP 5.03, HBA 2, HBD 3, PSA 61.69, QED 0.41
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3F)ccc2N2CCCC2)cc1
InChIKey: CQPBUKNOOIVIBH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.54, ALogP 4.49, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N
InChIKey: YZHLLRXFAPBGJY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 318.83, ALogP 4.35, HBA 4, HBD 0, PSA 45.91, QED 0.77
Compound (SMILES): Cc1ccc(NN=C(N)S)cc1Cl
InChIKey: VLXGALAZKXDBPL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 215.71, ALogP 2.22, HBA 2, HBD 3, PSA 50.41, QED 0.31
Compound (SMILES): Cl.O=C(O)c1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: OEKQDJPIGCCOPP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.34, ALogP 3.26, HBA 6, HBD 2, PSA 92.93, QED 0.6
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nc(C)cs3)n2)cc1
InChIKey: MEDCWZMCXFJAHF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 377.52, ALogP 4.31, HBA 7, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1
InChIKey: WSPVLDZLTRFCTI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.58, ALogP 1.67, HBA 8, HBD 0, PSA 116.92, QED 0.55
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ccc(C)o1
InChIKey: WACSGEMXDSYVTL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 2.96, HBA 6, HBD 1, PSA 87, QED 0.77
Compound (SMILES): Cc1cccc(CSc2[nH]cnc3ncnc2-3)c1
InChIKey: XJVBAQUTZZPTRW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.33, ALogP 2.91, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): O=C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1
InChIKey: ZSCFGJKUZUBHLP-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 358.39, ALogP 3.5, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): Cc1cc(Br)c2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2
InChIKey: NSWYABDOFOPLSA-YFHOEESVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.22, ALogP 4.04, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C1/C(=C/c2cccs2)Sc2ccccc21
InChIKey: QXTHPKYWGFIJDZ-WQLSENKSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.34, ALogP 4.08, HBA 3, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): CCOc1cc(C2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1O
InChIKey: ZRDXWHJGUPVIMM-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 387.86, ALogP 4.99, HBA 5, HBD 2, PSA 79.12, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccccc1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: JISUWXTUODWXAA-JLHYYAGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.42, ALogP 6.55, HBA 2, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): N#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2
InChIKey: LKDPZIJXVRJBQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.21, ALogP 3.82, HBA 3, HBD 0, PSA 39.92, QED 0.79
Compound (SMILES): CC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OCC#N
InChIKey: PEJRJQUKGKLAFJ-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 364.2, ALogP 2.57, HBA 4, HBD 2, PSA 91.22, QED 0.86
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Oc1ccccc1Cl
InChIKey: QFEGXSKDDPDKHS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.74, ALogP 3.99, HBA 5, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccccc3F)sc2c1
InChIKey: SQMVHBDARTZKJX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.33, ALogP 3.7, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c1C
InChIKey: PTASUJNJZJOLMA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 503.64, ALogP 4.82, HBA 6, HBD 1, PSA 72.8, QED 0.4
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1
InChIKey: QMFWYWDZCAZGFT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.99, ALogP 4.92, HBA 6, HBD 1, PSA 87.27, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(C)o1)C2=O
InChIKey: SEBOABRDHUPRTF-JLHYYAGUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.31, ALogP 3.81, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)CSc1ncnc2sc3c(c12)CCC3
InChIKey: WWEQYTGVJNSWDR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.46, ALogP 3.89, HBA 5, HBD 0, PSA 42.85, QED 0.64
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: BAKUAHBBXAPDIY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.43, ALogP 3.75, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1
InChIKey: XYXKUSWECOFVEP-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 396.45, ALogP 5.23, HBA 4, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): Nc1nc2c(F)c(F)c(F)cc2s1
InChIKey: FKOMJCFVDCQUNY-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 204.18, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CC1
InChIKey: NRYCOPTUAJGUTC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 3.33, HBA 6, HBD 1, PSA 90.87, QED 0.6
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)CC1
InChIKey: NMJUHKKJILUPJC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 445.56, ALogP 3.21, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(-n3ncc(-c4cccs4)c3N)n2)cc1
InChIKey: CANUGVKYRMGANN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.46, ALogP 4.32, HBA 7, HBD 1, PSA 65.96, QED 0.59
Compound (SMILES): CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1
InChIKey: SRMZYWQULLGZAX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.75, ALogP 2.24, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): Cc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: VYWSLLSIBNZWEN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 0, PSA 84.66, QED 0.62
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc2sccc2n1Cc1ccc(Cl)cc1
InChIKey: OYJMVHLIKDXBGM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.94, ALogP 3.47, HBA 5, HBD 1, PSA 46.5, QED 0.69
Compound (SMILES): COc1ccc2nc(C)cc(C(=O)O)c2c1
InChIKey: WCSVELHYERJCLA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.22, ALogP 2.25, HBA 3, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): COc1ccc(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VTODYKQBSVCZCS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.55, ALogP 3.71, HBA 7, HBD 0, PSA 59.31, QED 0.61
Compound (SMILES): CCCCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21
InChIKey: HCJIEHCGUMIKFG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.42, ALogP 4.95, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): O=c1oc2cc(Cl)ccc2n1CSc1nc2ccccc2s1
InChIKey: OICMGNHGKFDEQY-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 348.84, ALogP 4.61, HBA 6, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): O=C(c1cc(COc2c(F)cccc2F)on1)N1CCc2ccccc2C1
InChIKey: SBFMNIWGCRSQQD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.36, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): CC1CN(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC(C)O1
InChIKey: JMVYXOPKPKIJOX-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 352.5, ALogP 2.09, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: FPYCANZRYOYAGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.43, ALogP 2.13, HBA 6, HBD 3, PSA 118.75, QED 0.5
Compound (SMILES): Cc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1
InChIKey: RAXSRXPPZMFAJO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.44, ALogP 3.07, HBA 6, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): N#CNc1nc(O)cc(O)n1
InChIKey: SPAJGBOXQITFMS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 152.11, ALogP -0.22, HBA 6, HBD 3, PSA 102.06, QED 0.38