lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Br)cc1CN(C)C(C)C(=O)Nc1cccc(C(C)=O)c1
InChIKey: QGVDEGMEVFUOMK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.32, ALogP 4.12, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)NCCN3CCCCC3CO)c(C)c2c1
InChIKey: BCQVZHRMILVKRU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 364.87, ALogP 3.28, HBA 4, HBD 2, PSA 65.71, QED 0.85
Compound (SMILES): Cc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1
InChIKey: FLHBVPJRICZNQL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.31, ALogP 3.62, HBA 4, HBD 2, PSA 66.74, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PAWMCORUNPSBNX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 298.34, ALogP 1.81, HBA 3, HBD 0, PSA 53.76, QED 0.87
Compound (SMILES): CCN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CCS(=O)(=O)C1
InChIKey: DXDACBMKUJGMNQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.48, ALogP 2.16, HBA 7, HBD 1, PSA 105.67, QED 0.66
Compound (SMILES): CN(C)CCCNC(=O)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1
InChIKey: CELHVNGSELGNMX-OQKWZONESA-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 496.41, ALogP 4.55, HBA 4, HBD 2, PSA 74.58, QED 0.34
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NCC(c1ccco1)N1CCOCC1
InChIKey: HNWFZUVSVFAALH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.44, ALogP 1.13, HBA 5, HBD 2, PSA 83.81, QED 0.71
Compound (SMILES): Nc1ccc(Oc2ncccn2)c(Cl)c1
InChIKey: YCDMLCQFVZCCBZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 221.65, ALogP 2.5, HBA 4, HBD 1, PSA 61.03, QED 0.79
Compound (SMILES): Cn1c(C(=O)O)cc2cc(Oc3ccccc3)ccc21
InChIKey: ZLNJZFDUDORQFS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 3.67, HBA 3, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): COc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3
InChIKey: OUJYZDRJNVHLEE-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 347.44, ALogP 4.79, HBA 5, HBD 0, PSA 47.9, QED 0.52
Compound (SMILES): Clc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1
InChIKey: PHKYMQGLMUFKFZ-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 381.64, ALogP 4.53, HBA 6, HBD 0, PSA 56.22, QED 0.51
Compound (SMILES): Cc1ccc(C)c(Nc2cc(C(=O)NCc3cccnc3)c3ccccc3n2)c1
InChIKey: SCNBXIQDFLIXKK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.47, ALogP 4.92, HBA 4, HBD 2, PSA 66.91, QED 0.51
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1NCCc1ccccn1
InChIKey: PAETVSOVNBBHAS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.77, ALogP 3.92, HBA 5, HBD 1, PSA 74.74, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1
InChIKey: PNPRIZMMFBVSAI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.49, ALogP 2.62, HBA 8, HBD 1, PSA 116.96, QED 0.55
Compound (SMILES): Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc32)c1
InChIKey: VMCWRPDYMGLLED-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.52, ALogP 4.7, HBA 7, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): Clc1ccc(-c2nc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: YLQJJEMNHRUGIT-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 325.8, ALogP 3.79, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1OC
InChIKey: YUTIFCZVCWLLRH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiator activity at CFTR F508del mutant (unknown origin) expressed in rat FRT cells assessed as iodide influx preincubated for 18 to 24 hrs followed by compound wash out and subsequent compound and forskolin addition by fluorescence based assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.44, ALogP 3.27, HBA 6, HBD 2, PSA 96.27, QED 0.6
Compound (SMILES): C=CCSc1nsc(NC(=O)Nc2ccc(F)cc2)n1
InChIKey: KESQPYQLWULQEX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 310.38, ALogP 3.6, HBA 5, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): CCCCN1C(=O)N(c2ccccc2Cl)C(C)(O)CC1(C)C
InChIKey: MFMFJCMBQSSMDO-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 324.85, ALogP 4.26, HBA 2, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): COC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
InChIKey: CUCAZZQPISJXOS-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 308.33, ALogP 0.98, HBA 5, HBD 2, PSA 93.73, QED 0.76
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3cccs3)n2)cc1
InChIKey: NBDATEZMYOAXBO-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 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1Cl
InChIKey: DCERYSHTLDLALI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.7, ALogP 3.56, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1
InChIKey: MBBBDFMPPFLXTJ-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 451.98, ALogP 2.46, HBA 5, HBD 0, PSA 70.16, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: RIZNJCAVDLDUOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.7, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1ccc(-n2nc(C)c3cc(C(=O)O)sc32)cc1
InChIKey: QSOBBVWDMLLEJD-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 272.33, ALogP 3.4, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: YDXDAPSGESSJLX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.52, ALogP 3.35, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)Nc3cc(OC)c(NC(=O)c4ccco4)cc3OC)n2)c1
InChIKey: ADGBVMMMINTWBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.47, ALogP 2.85, HBA 10, HBD 2, PSA 142.63, QED 0.37
Compound (SMILES): CCOC(=O)Cn1c(C)cc(=O)c2ccccc21
InChIKey: WTMIXSXNTOLBJK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 245.28, ALogP 1.87, HBA 4, HBD 0, PSA 48.3, QED 0.78
Compound (SMILES): COc1ccc(Oc2cc(C)c3ccccc3n2)cc1
InChIKey: COEGXHSYEOXWIM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.31, ALogP 4.34, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): Cc1c(-c2nnc(S)n2-c2ccc(C(F)(F)F)cc2)nnn1-c1ccccc1
InChIKey: RNDIVAXBBKFQBI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.41, ALogP 4.13, HBA 7, HBD 1, PSA 61.42, QED 0.52
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(Br)o2)n1
InChIKey: INUUCBPOYFBPCX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.2, ALogP 2.86, HBA 6, HBD 1, PSA 81.43, QED 0.83
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N(C)NC(=O)c2c(F)cccc2F)c1S(C)(=O)=O
InChIKey: YGOYUCSYIMNRLF-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 431.46, ALogP 3.52, HBA 5, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HHOWNPFMNLRGKO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.41, ALogP 3.07, HBA 5, HBD 3, PSA 113.37, QED 0.42
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CC(C)OC(C)C1
InChIKey: UAYZWTLAOPMILM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.5, ALogP 3.18, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): Cc1nn2c(nc(N3CCCCC3)c3ccccc32)c1C=O
InChIKey: XEMSKUKZDOWPAN-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 294.36, ALogP 2.99, HBA 5, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): CCCCCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FWTCNTXXDMLIAA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.46, ALogP 0.71, HBA 7, HBD 2, PSA 119.01, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2nnc(C3CC3)s2)ccc1OCc1c(C)noc1C
InChIKey: UTYKGIPZGDZEAQ-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 400.46, ALogP 3.86, HBA 8, HBD 1, PSA 99.37, QED 0.64
Compound (SMILES): CCN(CC(=O)NC(=O)NCc1ccco1)Cc1nc(O)c2ccccc2n1
InChIKey: PBRAPCZTTWDVLX-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 383.41, ALogP 1.78, HBA 7, HBD 3, PSA 120.59, QED 0.57
Compound (SMILES): O=C(NC(=S)NCCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: SARXFMRDEHVETF-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 327.84, ALogP 1.28, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): Cn1cc(Br)c(C(=O)NC2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)n1
InChIKey: YEEUPRCHPAKFJO-CEBISCOSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.25, ALogP 2.74, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CCC2=O)c1
InChIKey: FIQBMYUBDRYVPY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 524.58, ALogP 5.52, HBA 3, HBD 0, PSA 49.85, QED 0.39
Compound (SMILES): Cc1ccc(C(NC(=O)N2CCCCC2)=C(Cl)Cl)cc1F
InChIKey: SNGUGTOEKQGAFG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.22, ALogP 4.43, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccccn1
InChIKey: YETAOURHBQZESU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.3, ALogP 0.99, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): Cc1cc(C(=O)NCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)ccc1[N+](=O)[O-]
InChIKey: LBTOVYVSGAWCFZ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 437.36, ALogP 2.42, HBA 7, HBD 2, PSA 136.87, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccc(C)cc2)sc(C)c1C
InChIKey: WQRBYUSLYCIEOI-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 443.59, ALogP 4.69, HBA 6, HBD 3, PSA 79.79, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ccccc1F
InChIKey: YZTVVIUSZRIQQK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.23, ALogP 3.61, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC1CCCN(C(=O)COC(=O)c2[nH]nc3ccccc23)C1
InChIKey: NHYHSGRRDLTSJM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.35, ALogP 1.98, HBA 4, HBD 1, PSA 75.29, QED 0.88
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCOC(C)C)c2C)CC1C
InChIKey: HNLIFRRBNSDTJQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.4, ALogP 2.07, HBA 6, HBD 1, PSA 94.69, QED 0.48
Compound (SMILES): CCN1CCN(CC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIKey: IWIRCWRIIWVQQS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.41, ALogP 1.53, HBA 6, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OC(=O)c3ccccc3)cc2oc1=O
InChIKey: JNCCQXURTMSOCE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.34, ALogP 3.04, HBA 6, HBD 0, PSA 82.81, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(c2ccccc2)CC1
InChIKey: VJGLHLGZWDBMHV-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 373.46, ALogP 3.07, HBA 4, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): Cc1ccc2nc(O)c(CN(CC3CCCO3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: DZKFJCDJZJZWDD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.6, ALogP 3.93, HBA 8, HBD 1, PSA 105.51, QED 0.44
Compound (SMILES): CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1
InChIKey: HWQSZPUCHJKWLS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.28, ALogP 2.45, HBA 4, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): Cc1c(C(=O)N(CCO)Cc2ccccc2)oc2c(F)cccc12
InChIKey: BRTAALCAUPFURJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.36, ALogP 3.52, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]c(O)nc2c1
InChIKey: XXSONTNWYYKXJX-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 336.18, ALogP 3.76, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N
InChIKey: ZZRNLZBYRRZEFP-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 445.44, ALogP 4.59, HBA 7, HBD 0, PSA 154.17, QED 0.29
Compound (SMILES): CCC(C)NC(=O)C1(C)CCC(=O)N1Cc1ccccc1OC
InChIKey: ZAJBSUSKHYTSOD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.42, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)c2ccc(O)cc2O)nc2cc([N+](=O)[O-])ccc21
InChIKey: GHIGMJOJXPOGLB-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 451.46, ALogP 4.33, HBA 9, HBD 2, PSA 127.72, QED 0.18
Compound (SMILES): Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1ccco1
InChIKey: FDJSYFKNKYRDSI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.41, ALogP 3.43, HBA 5, HBD 1, PSA 77.13, QED 0.59
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nccs1
InChIKey: GJEBJRAZCQNXRK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.76, ALogP 4.15, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): O=S(=O)(NCc1ccc2c(c1)OCO2)c1c(F)cc(F)cc1Br
InChIKey: ZTZZNBMFJFGFKT-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 406.2, ALogP 2.93, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC(C)CN=C(S)N1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: YWKIQIVNJFLMAV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.37, ALogP 1.18, HBA 2, HBD 1, PSA 18.84, QED 0.42
Compound (SMILES): CCN(CC)CCCNC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O
InChIKey: JDGJPBHUZXYBFS-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 400.55, ALogP 3.33, HBA 6, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1
InChIKey: KRTJMXTZIKTTSD-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 432.91, ALogP 3.54, HBA 6, HBD 2, PSA 102.32, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: OYFVBZVPTFBLHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.82, ALogP 3.31, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NCc3ccco3)no2)c1
InChIKey: HUDFSXXZVVBNSP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.32, ALogP 2.88, HBA 6, HBD 1, PSA 86.73, QED 0.75
Compound (SMILES): CC(C)(C)c1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: OAXNIMBJVHHUDA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.58, ALogP 4.49, HBA 6, HBD 1, PSA 67.35, QED 0.47
Compound (SMILES): COc1ccccc1N=C(S)NNC(=O)c1c(Cl)c(C)nn1C
InChIKey: HKJMSUBZFRZPAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.84, ALogP 2.24, HBA 5, HBD 3, PSA 80.54, QED 0.34
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: CHFYSDSENHMCQP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 492.57, ALogP 3.32, HBA 7, HBD 1, PSA 88.54, QED 0.57
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1
InChIKey: RSVHIDOIFGIWQG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.28, ALogP 2.11, HBA 5, HBD 1, PSA 100.98, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccncc2)no1
InChIKey: IUDUNQCOMAYBCM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 475.55, ALogP 3.93, HBA 6, HBD 2, PSA 117.43, QED 0.48
Compound (SMILES): O=C(C1CC(c2cccc(Br)c2)=NO1)N1CCc2ccccc2C1
InChIKey: IMNVDNNAIWGCDN-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.26, ALogP 3.53, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIKey: QPEVMOPCWVZQDJ-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 472.56, ALogP 4.27, HBA 5, HBD 2, PSA 104.54, QED 0.51
Compound (SMILES): COc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)c(OC)c1
InChIKey: AQPREOMZFLPOKD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.53, ALogP 3.87, HBA 6, HBD 1, PSA 68.62, QED 0.75
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)o1
InChIKey: DNHSJRVREPCJNY-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 495.03, ALogP 3.83, HBA 7, HBD 1, PSA 105.4, QED 0.43
Compound (SMILES): O=C(COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1)Nc1ccc2ccccc2c1
InChIKey: JLEUUPXMOIKUHI-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 447.49, ALogP 5.27, HBA 5, HBD 1, PSA 73.22, QED 0.34
Compound (SMILES): CCCNC(=O)OCc1cccnc1Sc1ccc(C)cc1
InChIKey: HAJZSXHSZVRRKM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.43, ALogP 4.18, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c1
InChIKey: XPKOSWSABSAHPB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.38, ALogP 2.08, HBA 4, HBD 3, PSA 104.37, QED 0.74
Compound (SMILES): CCN(CC)CC(=O)c1c[nH]c2ccc(OC)cc12
InChIKey: PANOAPDTHUARTD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.34, ALogP 2.7, HBA 3, HBD 1, PSA 45.33, QED 0.81
Compound (SMILES): S=C(NC1CCCCC1)N1CCn2cccc2C1c1ccncc1
InChIKey: YCUDVZQHSJUQIH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 340.5, ALogP 3.5, HBA 3, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): CNCC/C=C1/c2ccccc2CSc2ccccc21.Cl
InChIKey: NWQQNDSPQDCEEJ-HYMQDMCPSA-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 281.42, ALogP 4.33, HBA 2, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): O=C(CSc1c2c(nc3cc(Cl)ccc13)CCCC2)NCc1ccco1
InChIKey: QWZIJQUILPFNDM-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 386.9, ALogP 4.77, HBA 4, HBD 1, PSA 55.13, QED 0.64
Compound (SMILES): COc1ccc(-c2[nH]ncc2N=Nc2ccccc2)cc1
InChIKey: YLDDBXFNJPDEFG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.32, ALogP 4.5, HBA 4, HBD 1, PSA 62.63, QED 0.71
Compound (SMILES): O=C1N=C(NS(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: RYFDVUANILCDLL-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.44, ALogP 2.39, HBA 7, HBD 2, PSA 138.97, QED 0.43
Compound (SMILES): Cc1cc(N2CCCC(C(=O)Nc3cccc4ccccc34)C2)n2ncnc2n1
InChIKey: YPHRTZLIMDSTSY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.46, ALogP 3.44, HBA 6, HBD 1, PSA 75.42, QED 0.58
Compound (SMILES): C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C
InChIKey: XTIBIYNETUCIAQ-RQZCQDPDSA-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 386.45, ALogP 2.22, HBA 6, HBD 2, PSA 113.22, QED 0.31