lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1Cc1ccccc1
InChIKey: XQRSXNVBOLGUNI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.35, ALogP 3.14, HBA 3, HBD 1, PSA 61.35, QED 0.81
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)CCC3)c1
InChIKey: IGRDWHBHFLHIQF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 253.34, ALogP 3.8, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)on2)cc1
InChIKey: CKONODUUMMUNGA-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 246.27, ALogP 2.63, HBA 4, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)COc3ccc(C)cc3)s2)cc1
InChIKey: GEJSFIUFYRDNEA-KPKJPENVSA-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 381.46, ALogP 4.04, HBA 6, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2ccccc2)s1
InChIKey: FMOKLOIMDVGFMO-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 371.49, ALogP 4.79, HBA 7, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): Cl.Nc1nc(C2C(=O)CCCC2=O)cs1
InChIKey: WRSMNDWWCPVLKS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.26, ALogP 1.13, HBA 5, HBD 1, PSA 73.05, QED 0.71
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1
InChIKey: GFBPVKIACSQGSE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.39, ALogP 3.91, HBA 6, HBD 0, PSA 75.6, QED 0.68
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: QHTKIEIVQINSJF-PJEZACDQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 489.33, ALogP 4.44, HBA 5, HBD 0, PSA 70.83, QED 0.4
Compound (SMILES): OCc1ccc(O)c2ncccc12
InChIKey: ZBNACESDSSHENJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 175.19, ALogP 1.43, HBA 3, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)N(C)C)c3ccccc3n2)cc1
InChIKey: JERBRYIATPMHHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.4, ALogP 3.16, HBA 5, HBD 0, PSA 68.73, QED 0.65
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: KPABNCNZBWNRSC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 396.54, ALogP 3.27, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): CN(C)c1ccc(CNc2ncc(Br)cc2Br)cc1
InChIKey: SZOZFUVAGXKUBG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.1, ALogP 4.28, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): Cc1cc2[nH]c3c(c[n+](C)c4ccccc34)c2cc1C.[I-]
InChIKey: XOPOYECQYINKEO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.35, ALogP 3.92, HBA 0, HBD 1, PSA 19.67, QED 0.46
Compound (SMILES): Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(C)o3)C2=O)cc1
InChIKey: KIDBBOFKXJCOCK-WJDWOHSUSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 343.4, ALogP 4.01, HBA 5, HBD 0, PSA 59.75, QED 0.77
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1c[nH]nc1-c1ccccc1)c1ccccc1
InChIKey: CKFLUYPNIJYQSN-LDADJPATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 3.86, HBA 3, HBD 2, PSA 81.57, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
InChIKey: PPETXUUELUSVHS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 4.12, HBA 3, HBD 1, PSA 55.37, QED 0.74
Compound (SMILES): Cc1cc2nc(-c3ccc(SCc4ccccn4)nc3)[nH]c2cc1C
InChIKey: DYYUAWRNKOGENE-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 346.46, ALogP 4.93, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): COc1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1
InChIKey: WTDKUJWVEBPSIW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C(c1ccccc1)c1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)c3nncn3c2c1
InChIKey: XEYOWLVKDVCITP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 452.47, ALogP 3.06, HBA 8, HBD 0, PSA 96.84, QED 0.39
Compound (SMILES): Cc1nn2c(c1-c1ccccc1)N=C(c1ccco1)CC2c1ccccc1
InChIKey: QNSRLWXHVYCDBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.43, ALogP 5.57, HBA 4, HBD 0, PSA 43.32, QED 0.48
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(F)cc2)c2[nH]c(=O)[nH]c(=O)c12.[I-]
InChIKey: LPKSQMIIMDPLLF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.29, ALogP 1.25, HBA 2, HBD 2, PSA 69.6, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)c3ccc(Cl)s3)c12
InChIKey: QNJXDMCDSAPKON-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 442.95, ALogP 4.19, HBA 7, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): Cc1cc2cc(C(c3nnnn3CC3CCCO3)N3CCCc4ccccc43)c(O)nc2cc1C
InChIKey: WCTBDMYGSHFUEL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 470.58, ALogP 4.26, HBA 8, HBD 1, PSA 89.19, QED 0.47
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C3CC=NN23)cc1
InChIKey: GUTHIXWGJHPZKA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.51, ALogP 4.36, HBA 7, HBD 1, PSA 83.36, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1=Cc2ccccc2OC1
InChIKey: RZKJJJGXPVYJKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.18, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1C
InChIKey: FCJRQMCRMRWABV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 3.53, HBA 7, HBD 1, PSA 79.8, QED 0.56
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C(C)C
InChIKey: RYYXAUPBMYZAKG-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 299.41, ALogP 4.21, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/N1CCCc2ccccc21
InChIKey: MNFWQASJLJPACM-SAPNQHFASA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 361.4, ALogP 2.6, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OS(C)(=O)=O
InChIKey: DRTNEMOLKLVAML-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.45, ALogP 3.52, HBA 7, HBD 0, PSA 92.04, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1sc2nc(-c3ccccc3)ccc2c1N
InChIKey: FPTRIRLZNAUFJZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 312.39, ALogP 4.11, HBA 5, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: YLNHOUUJLKNPFC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.62, ALogP 4.87, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(C)cc(C)c2C(N)=O)c(OC)c1
InChIKey: UJTKPRROZALPSD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.35, ALogP 2.56, HBA 5, HBD 2, PSA 86.47, QED 0.89
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccc(F)cc1
InChIKey: ZCDIJGKQRUZYPP-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.37, ALogP 4.12, HBA 5, HBD 0, PSA 57.12, QED 0.58
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc4ccccc4o3)sc2c1
InChIKey: FFGHSFKXZWSLNL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP 4.18, HBA 7, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): Cc1cc(NCc2ccccn2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: GGELKXVVOOVMHD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.85, ALogP 4.67, HBA 5, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): N#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2
InChIKey: KLSSRSFUZAHREQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.4, ALogP 2.58, HBA 7, HBD 1, PSA 95.97, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CN(c4ccccc4C)S(C)(=O)=O)cc3)sc2c1
InChIKey: VSLHHVHNJZKHJC-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 465.6, ALogP 4.98, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccc(F)cc1
InChIKey: PUEXCUHMONZMHG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.43, ALogP 4.15, HBA 6, HBD 0, PSA 65.1, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CC1
InChIKey: APVKJTYNBUKNKK-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 28423 nM (pChEMBL 4.546000003814697)
Descriptors: MW 524.67, ALogP 4.45, HBA 7, HBD 1, PSA 91.84, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)c2cccnc12
InChIKey: FCZPXTFETFVWJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.54, ALogP 3.59, HBA 5, HBD 1, PSA 88.6, QED 0.66
Compound (SMILES): O=C(NCc1ccccn1)c1coc(=O)c(Br)c1
InChIKey: PPNUKXVAZVXWOO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.12, ALogP 1.73, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)NC3CCCCC3)c2C)cc1
InChIKey: JRUPSUHGNBVOBV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.44, ALogP 4.17, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PRUOACHZKGXVIJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 299.29, ALogP 3.44, HBA 4, HBD 2, PSA 101.34, QED 0.51
Compound (SMILES): C=CCNc1nc(NCc2ccccc2)c(C#N)c2c1CN(C)CC2
InChIKey: WOLFRFDBJHIOCG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.44, ALogP 3.15, HBA 5, HBD 2, PSA 63.98, QED 0.8
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)Nc3ccc(F)cc3)c2N)c1
InChIKey: WOYPWPFAXPDJAV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.32, ALogP 2.55, HBA 5, HBD 2, PSA 85.83, QED 0.78
Compound (SMILES): CCOc1cc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)ccc1O
InChIKey: APFFWYUUHAUDLW-DHZHZOJOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.31, ALogP 4.3, HBA 4, HBD 2, PSA 66.76, QED 0.86
Compound (SMILES): Cc1cc(-c2csc(N)n2)c(C)n1C
InChIKey: HYEVYINJVDHXMC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 207.3, ALogP 2.35, HBA 4, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIKey: KMKGLMDJPQLHNR-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 367.17, ALogP 2.97, HBA 4, HBD 2, PSA 81.42, QED 0.64
Compound (SMILES): Cc1cccc(CSC(Nc2ccc(F)cc2)=C(C#N)C#N)c1
InChIKey: KSYCFRDZEGMVFC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 4.74, HBA 4, HBD 1, PSA 59.61, QED 0.81
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccc(F)cc2)c1
InChIKey: CPDHMMUOLBFROW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.28, ALogP 2.82, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): COc1ccc(Cn2c(-c3ccco3)nc3oc4cc(OC)ccc4c(=O)c3c2=O)cc1
InChIKey: CUMRKQQJHRKDGD-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 430.42, ALogP 3.83, HBA 8, HBD 0, PSA 96.7, QED 0.39
Compound (SMILES): O=C(NNC(=O)c1ccccc1OCc1ccccc1Cl)c1csc(N2CCOCC2)n1
InChIKey: GHSGVPRACIMZFJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 5042 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.95, ALogP 3.29, HBA 7, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1C
InChIKey: GJCNDUHOECKJPQ-DEDYPNTBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 36150 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.51, ALogP 4.71, HBA 5, HBD 2, PSA 100.06, QED 0.31
Compound (SMILES): CC(C)n1cnc2cc(NCc3ccccn3)ccc21
InChIKey: YMVHZSKEDGSNRM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.35, ALogP 3.62, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): Cc1cc(O)n(CCc2ccccc2)c(=O)c1C#N
InChIKey: KNJDFOJTZWZPLC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.29, ALogP 1.98, HBA 4, HBD 1, PSA 66.02, QED 0.91
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccco2)cc1
InChIKey: OXJJVSUMNJBHTR-RMKNXTFCSA-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 345.38, ALogP 1.64, HBA 5, HBD 3, PSA 92.6, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3C2=O)cc1OC
InChIKey: XYEPPNLYJKMVIO-ZHZULCJRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 538.54, ALogP 2.93, HBA 9, HBD 2, PSA 157.18, QED 0.19
Compound (SMILES): CC(=O)O.Cc1nc2scc(-c3ccccc3)c2c(=O)n1N=C1C=CC(=O)C=C1
InChIKey: VPCKZQXZZUBGAD-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 347.4, ALogP 3.33, HBA 6, HBD 0, PSA 64.32, QED 0.67
Compound (SMILES): CCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1
InChIKey: RYRVQVALQWHMRK-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 338.39, ALogP 3.18, HBA 6, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): Cc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: WNNVCUBRMUPPQE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.47, ALogP 2.53, HBA 6, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1
InChIKey: PAKZMZASZJSLLT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Parental Cell Counter Screen for Stat Signaling Pathway Assay. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.44, ALogP 2.92, HBA 5, HBD 1, PSA 81.91, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)CCc2ccccc2)cc1
InChIKey: OVYLJYDIBGEEID-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.44, ALogP 1.96, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: CAVIARHZIDKSEG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.96, ALogP 4.01, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
InChIKey: MDBPWUBAVKPIAN-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 409.53, ALogP 3.8, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(COC(=O)c1cc2c(s1)CCC2)Nc1ccc(F)cc1
InChIKey: NGQFJEHJSIBBFM-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.36, ALogP 3.17, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Fc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1
InChIKey: XPVACSAPTYZVCV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.13, ALogP 4.85, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)c2ccccc2)c2ccccc2n1
InChIKey: WMJCGMACWLYLIN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.46, ALogP 4.9, HBA 4, HBD 0, PSA 42.85, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3cc(S(=O)(=O)[O-])c4ccccc4c3N)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)[O-])c2ccccc2c1N.[Na+].[Na+]
InChIKey: SUXCALIDMIIJCK-DVDDBBOFSA-L
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 680.77, ALogP 8.77, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): Br.COc1ccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)cc1
InChIKey: MZBXZXGBTJLGBM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.41, ALogP 3.91, HBA 7, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: HXFAERDUICXDCC-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 474.51, ALogP 3.66, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): Cc1nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2oc3ccccc3c2n1
InChIKey: FXQHDALZUNSVMB-KRWDZBQOSA-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 386.41, ALogP 4.27, HBA 5, HBD 3, PSA 104.04, QED 0.42
Compound (SMILES): COc1ccc(-c2cn3cc(C)ccc3n2)cc1OC.Cl
InChIKey: QXXHMZLESFDKNK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 3.33, HBA 4, HBD 0, PSA 35.76, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(C)cc2)n1
InChIKey: LRHCORWGZWHMCH-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 10423 nM (pChEMBL 4.980000019073486)
Descriptors: MW 339.8, ALogP 2.48, HBA 5, HBD 1, PSA 89.02, QED 0.86
Compound (SMILES): COc1ccc(NN/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1
InChIKey: SBMRCXHMWMVWPF-BOPFTXTBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.4, ALogP 2.4, HBA 6, HBD 3, PSA 99.77, QED 0.42
Compound (SMILES): CCc1ccc2c(c1)c1nc(C)sc1n2CC
InChIKey: QHGDVAVJDUCAQO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.36, ALogP 4.14, HBA 3, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2cc(OC)ccc2OC)c1N
InChIKey: RSSXEJBXRZYZMO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.43, ALogP 3.04, HBA 8, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): Cc1nnc(SCCC(=O)Nc2nc(-c3ccccc3)ns2)s1
InChIKey: LNMRPGULDBJBFF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.49, ALogP 3.49, HBA 8, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2s1)c1ccco1
InChIKey: XXVFEJQDQAFQBT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.8, ALogP 4.52, HBA 5, HBD 0, PSA 43.1, QED 0.52
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)c1
InChIKey: FPELRVRVQZJDHZ-YPKPFQOOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 438.48, ALogP 4.64, HBA 5, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1CC1CCCO1
InChIKey: OVQREBPMLKCTJO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 411.53, ALogP 3.51, HBA 7, HBD 0, PSA 66.12, QED 0.35
Compound (SMILES): OCC1CCCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)C1
InChIKey: HIXBRALZYPDXBM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.48, ALogP 4.05, HBA 3, HBD 3, PSA 47.86, QED 0.45
Compound (SMILES): Cc1cc2nn(-c3ccc(F)cc3)nc2cc1N
InChIKey: IGNZBKSODFTDHY-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 242.26, ALogP 2.45, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1
InChIKey: BEPPXYSGSJDPQA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 519.98, ALogP 4.56, HBA 5, HBD 1, PSA 109.62, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: LQMJDRDGHPWVOK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.42, ALogP 1.6, HBA 7, HBD 2, PSA 142.7, QED 0.32
Compound (SMILES): COc1cccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)c1
InChIKey: SYMWRIYHMQTJMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.33, ALogP 3.59, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)Nc1ccccc1OC
InChIKey: YTCIAWJRYPJVJZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.38, ALogP 3.92, HBA 4, HBD 3, PSA 92.45, QED 0.62
Compound (SMILES): CCN(C(=O)c1cccs1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: KTPGQAJYJIEEBR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.46, ALogP 4.55, HBA 5, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CC1=C(C(=O)OC2CCCCCC2)C(c2ccc(C)o2)C2=C(O)CCCC2=N1
InChIKey: RDTHTQGALUCSMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.49, ALogP 5.66, HBA 5, HBD 1, PSA 72.03, QED 0.54