lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc(NC(S)=Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c1
InChIKey: WKYUYROGEXMNCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 425.32, ALogP 6.05, HBA 5, HBD 2, PSA 80.42, QED 0.18
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: VGXWHNOBXXDWQP-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 332.38, ALogP 2.49, HBA 5, HBD 1, PSA 81.31, QED 0.8
Compound (SMILES): C=CCNC(=S)NNc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: FKJDQTBTNSTNEL-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 348.48, ALogP 1.05, HBA 7, HBD 3, PSA 81.24, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: FSYDGOVQRARHLJ-UHFFFAOYSA-N
Target: 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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.38, ALogP 4.07, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIKey: BBGXPNNSRAJCCM-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 348.45, ALogP 3.23, HBA 4, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COCCOC(=O)c1c(NC(=O)CN2CCOCC2)sc(C(N)=O)c1C
InChIKey: GQIXIFVDGGGUGC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.44, ALogP 0.23, HBA 8, HBD 2, PSA 120.19, QED 0.49
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)NCCC(C)C
InChIKey: TZNCOPGYTJEKNE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.36, ALogP 2.22, HBA 5, HBD 1, PSA 68.92, QED 0.89
Compound (SMILES): CC(NC(=O)c1ccc(Br)o1)c1ccccc1
InChIKey: BCNJDYPEKPMJHA-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 294.15, ALogP 3.53, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1
InChIKey: DKCNXHOCGXTEGV-UHFFFAOYSA-N
Target: 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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 497.98, ALogP 4.55, HBA 6, HBD 1, PSA 78.43, QED 0.44
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccs2)cnn1-c1ccccc1
InChIKey: MMQBJRNNHVSVHT-UHFFFAOYSA-N
Target: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.57, ALogP 3.15, HBA 8, HBD 1, PSA 87.9, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccco2)cc1
InChIKey: NYTGEBIBTPOFKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.43, ALogP 3.98, HBA 3, HBD 0, PSA 50.52, QED 0.68
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: CIYMQMGETDSFSM-UHFFFAOYSA-N
Target: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 1.84, HBA 6, HBD 0, PSA 89.98, QED 0.4
Compound (SMILES): CC(CCc1nc2ccccc2s1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IVBASDRKBCHBSP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.49, ALogP 5.65, HBA 4, HBD 2, PSA 53.35, QED 0.47
Compound (SMILES): CC(=O)c1nc(N2C(=O)C3CC=C(C)CC3C2=O)sc1C
InChIKey: RAUXZORLYBTZAF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.37, ALogP 2.5, HBA 5, HBD 0, PSA 67.34, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1
InChIKey: WTHLORUKDUVQRB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 345.31, ALogP 2.83, HBA 6, HBD 1, PSA 89.25, QED 0.73
Compound (SMILES): CCOC(=O)CNc1nc(Cl)nc(N2CCCCC2)n1
InChIKey: NWFNSNMRKVQOFX-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.76, ALogP 1.49, HBA 7, HBD 1, PSA 80.24, QED 0.82
Compound (SMILES): O=C(CSc1ccccc1)NNC(=O)c1ccccc1O
InChIKey: RCDPALVMTDTXFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.36, ALogP 1.95, HBA 4, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O
InChIKey: SLGOWNPJQDMMTE-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 262.31, ALogP 3.11, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCOCC1
InChIKey: DHWMHBVFMVLDNF-UHFFFAOYSA-N
Target: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.33, ALogP 0.9, HBA 6, HBD 0, PSA 85.15, QED 0.61
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3c[nH]c4ccccc34)C=C2C1=O
InChIKey: CQQFOVSFLFWXTA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 512.63, ALogP 5.58, HBA 6, HBD 1, PSA 79.47, QED 0.34
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CC(C)C
InChIKey: GPDJHKCBUGJUDA-UHFFFAOYSA-N
Target: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 503.6, ALogP 5.74, HBA 7, HBD 0, PSA 86.05, QED 0.32
Compound (SMILES): C=C(CC1([C@@H](NP(=O)(c2ccccc2)c2ccccc2)[C@H]2C[C@@H]2CCN(C(=O)OCC)S(=O)(=O)c2ccc(C)cc2)CC1)c1ccccc1
InChIKey: VBYQSVIQXIMCFH-ZWGRPSGYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 696.85, ALogP 7.94, HBA 5, HBD 1, PSA 92.78, QED 0.13
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1c1ccc(F)cc1
InChIKey: HARSRNJLYPAIMF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.29, ALogP 2.53, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1ccc(Cc2nnc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)[nH]2)cc1
InChIKey: WQYOPKIHUXZIPW-OKILXGFUSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 2.08, HBA 5, HBD 1, PSA 88.18, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(=O)O)c2C)cc1
InChIKey: CJWQGASYHQDZIX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.33, ALogP 2.88, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cccc2c(Cl)cccc12
InChIKey: KFPDPRMJZQVWQY-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 398.85, ALogP 6.55, HBA 3, HBD 1, PSA 55.13, QED 0.37
Compound (SMILES): O=S(=O)(c1cccc(Br)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: PLXIPEBXLVKFAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.79, ALogP 4.16, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): O=C(CSCc1cccc(Br)c1)N=Nc1c(O)[nH]c2ccccc12
InChIKey: QBSSKIZTFDHQPV-UHFFFAOYSA-N
Target: 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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 404.29, ALogP 5.18, HBA 4, HBD 2, PSA 77.81, QED 0.58
Compound (SMILES): CCCCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: UJYUOUOKYVAUJX-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 427.51, ALogP 2.1, HBA 6, HBD 2, PSA 121.5, QED 0.67
Compound (SMILES): CON(c1nc(Cl)nc(N(C)C)n1)S(=O)(=O)c1ccc(C)cc1
InChIKey: HJFDAXOGLMYATJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.82, ALogP 1.66, HBA 7, HBD 0, PSA 88.52, QED 0.75
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc3oc(=O)c4ncn(C)c4c3c2)ccc1Br
InChIKey: UWXJTHJTKYNBQW-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 448.3, ALogP 3.55, HBA 6, HBD 1, PSA 94.2, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc3c(=O)[nH]c(=O)n(C)c3[nH]2)cc1
InChIKey: ZOIJTHOTSFXROS-UHFFFAOYSA-N
Target: 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 287.28, ALogP 0.7, HBA 6, HBD 3, PSA 104.8, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCC(C)C2)c(OC)c1
InChIKey: LPKMBBKZTLSMAM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.46, ALogP 3.57, HBA 5, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nncn3c2cc2oc(C)cc23)c(C)c1
InChIKey: WTJJBJPMXSSMFN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.47, ALogP 4.44, HBA 6, HBD 1, PSA 72.43, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIKey: LWMSMDUIHGKIMW-UHFFFAOYSA-N
Target: 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 398.87, ALogP 2.76, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: KRNUJZCBLXRNHZ-JCVZRTNVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 593.77, ALogP 3.51, HBA 6, HBD 5, PSA 137.66, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: BQSGTBZOYSXJKP-UHFFFAOYSA-N
Target: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 285.35, ALogP 3.41, HBA 3, HBD 2, PSA 53.6, QED 0.9
Compound (SMILES): COC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: XDFLHUVDWKJKSF-UHFFFAOYSA-N
Target: 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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.37, ALogP 2.25, HBA 8, HBD 0, PSA 83.04, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2cccs2)N=C1C
InChIKey: VXYOBYSQSRZBQJ-JXMROGBWSA-N
Target: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.32, ALogP 2.94, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): C#CCNC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: YGTKMLHAJOOZEP-IRLDBZIGSA-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 377.44, ALogP 2.86, HBA 4, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): Nc1ccc2oc3ccccc3c2c1
InChIKey: FFYZMBQLAYDJIG-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 183.21, ALogP 3.17, HBA 2, HBD 1, PSA 39.16, QED 0.54
Compound (SMILES): Cc1ccc(C2=NN(Cc3nnc(-c4ccccc4)o3)C(=O)SC2)cc1
InChIKey: KRMHPOMHLLMMTO-UHFFFAOYSA-N
Target: 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 364.43, ALogP 4.12, HBA 6, HBD 0, PSA 71.59, QED 0.7
Compound (SMILES): CC1(NC(=O)C23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1
InChIKey: XMRMWMLMLJAQOK-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 311.45, ALogP 1.9, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIKey: UXOAOUITLQTDJV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.36, ALogP 2.2, HBA 4, HBD 1, PSA 65.79, QED 0.94
Compound (SMILES): Cc1c(C(=N)C(C#N)C#N)c(=N)oc2c1ccc1ccccc12
InChIKey: WJQVJKAILFHHJV-UHFFFAOYSA-N
Target: 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 300.32, ALogP 3.41, HBA 5, HBD 2, PSA 108.42, QED 0.56
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3)c3nnnn3c2c1
InChIKey: HEGAPMRLXAQUBN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 437.53, ALogP 2.96, HBA 7, HBD 0, PSA 89.69, QED 0.46
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1cc(O)ccc1[N+](=O)[O-]
InChIKey: BJBBZPROXHUOGW-ARJAWSKDSA-N
Target: 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 252.18, ALogP 0.88, HBA 5, HBD 3, PSA 129.77, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccccc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: VKLJERDOVVPTLR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.93, ALogP 3.43, HBA 7, HBD 0, PSA 61.82, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: JINNWFWPDYOYLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.37, ALogP 2, HBA 5, HBD 0, PSA 69.93, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: PPEXQJAGOHHQOR-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 329.36, ALogP 4.07, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(O)cc1
InChIKey: FEEYXEFILMOOBD-LREOWRDNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP 3.06, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): COc1cccc(NC(=S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1
InChIKey: FNUWPCJDJVWGMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.61, ALogP 4.92, HBA 5, HBD 1, PSA 50.11, QED 0.49
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3cc(Br)ccc3OC)cc21
InChIKey: QJZBHDAQFPEXTM-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 421.36, ALogP 4.32, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CCOCC3)n12
InChIKey: MPCSTQNLSZJCNZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.45, ALogP 0.8, HBA 7, HBD 1, PSA 80.87, QED 0.64
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccccc1
InChIKey: ZVRWECHSZKIITD-UHFFFAOYSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.46, ALogP 5.32, HBA 3, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)NC(C)C2COc3ccccc3O2)cc1OC
InChIKey: GNSAWCHPDKOPJO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.41, ALogP 2.59, HBA 5, HBD 1, PSA 66.02, QED 0.86
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl
InChIKey: DGPZZJWXSCTRCP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.82, ALogP 4.43, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)[nH]2)CC1
InChIKey: AYSCJBGZNPOQDZ-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 374.47, ALogP 2.37, HBA 6, HBD 1, PSA 88.18, QED 0.62
Compound (SMILES): CCN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: AAYRGDQNTTZCOL-VAWYXSNFSA-N
Target: 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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 493.48, ALogP 1.68, HBA 9, HBD 2, PSA 170.63, QED 0.2
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2COCC=C12
InChIKey: OHNMABALIOWWMV-UHFFFAOYSA-N
Target: 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 303.32, ALogP 1.52, HBA 6, HBD 1, PSA 119.51, QED 0.84
Compound (SMILES): Cc1nccc2c1[nH]c1cc(O)ccc12.Cl
InChIKey: IBINNLDPMFWTTI-UHFFFAOYSA-N
Target: 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 198.22, ALogP 2.73, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): COc1cccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4ccccc4)cc32)c1
InChIKey: KNZFWPLWWTUSIL-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 480.59, ALogP 5.94, HBA 4, HBD 1, PSA 58.64, QED 0.37
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c1
InChIKey: FAMWJJKPPNXPSZ-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 428.49, ALogP 4.11, HBA 6, HBD 1, PSA 85.99, QED 0.48
Compound (SMILES): Cc1cc(O)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: KCQODRPHVULWMO-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 269.23, ALogP 3.25, HBA 4, HBD 2, PSA 58.04, QED 0.88
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3cccc(Cl)c3)CC2)n(C)c1=O
InChIKey: GJFFNQLXMNOKFK-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 416.87, ALogP 0.44, HBA 8, HBD 0, PSA 85.37, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(C)oc2C)c1
InChIKey: CXRFWYLBCCYYAU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.48, ALogP 2.72, HBA 6, HBD 1, PSA 105.92, QED 0.67
Compound (SMILES): O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccco1
InChIKey: JKAVNLSUGXDGAZ-UHFFFAOYSA-N
Target: 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 308.29, ALogP 3.72, HBA 5, HBD 0, PSA 65.74, QED 0.54
Compound (SMILES): Cl.O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2)CC1
InChIKey: QSZUHXVCDYJBCM-UHFFFAOYSA-N
Target: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.47, ALogP 1.57, HBA 5, HBD 0, PSA 78, QED 0.78
Compound (SMILES): Cc1cccc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: HPFJVSRZYNTHHT-UHFFFAOYSA-N
Target: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.34, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1
InChIKey: DTPGAKREZYJWDO-UHFFFAOYSA-N
Target: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.34, ALogP 2.93, HBA 5, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: LCEUJENGMKMWJS-UHFFFAOYSA-N
Target: 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 306.37, ALogP 4.27, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)CCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIKey: WZNBZKPDJUMMSQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.51, ALogP 3.86, HBA 6, HBD 0, PSA 96.61, QED 0.49
Compound (SMILES): Cn1c(=O)c2nc(Nc3ccccc3)[nH]c2n(C)c1=O
InChIKey: RXCJTNUAETXUOY-UHFFFAOYSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.28, ALogP 0.7, HBA 6, HBD 2, PSA 84.71, QED 0.72
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1)c1ccccc1Br
InChIKey: GLMCDAQNMFUABE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.33, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCC(NC(=O)Nc1cc(OC)c(OC)c(OC)c1)(C(F)(F)F)C(F)(F)F
InChIKey: MCIGYHZOCDWKMT-UHFFFAOYSA-N
Target: 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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.31, ALogP 4.11, HBA 4, HBD 2, PSA 68.82, QED 0.7
Compound (SMILES): COC(=O)/C=C1\SC(NNC(=O)c2ccccc2)=NC1=O
InChIKey: LUVSSBPIBSWFHX-CLFYSBASSA-N
Target: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.31, ALogP 0.61, HBA 6, HBD 2, PSA 96.86, QED 0.47
Compound (SMILES): Cc1csc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)cn12
InChIKey: AQJWVZJHEPKQHD-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 405.45, ALogP 4.45, HBA 5, HBD 1, PSA 63.47, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)nn1
InChIKey: SXLNEBOJVPAVMR-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 383.47, ALogP 3.88, HBA 5, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): CCN(CC)CCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: GPVUSGXAIJKSKX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.38, ALogP 1.8, HBA 5, HBD 1, PSA 53.92, QED 0.85
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2
InChIKey: WUXSRILVTCNVAY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.36, ALogP 2.59, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1
InChIKey: LEUFIPGJGDJGLA-UHFFFAOYSA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.37, ALogP 3.8, HBA 3, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): CCn1cc(C(=O)NCC2CCCO2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: PEGHIALUVOERBX-UHFFFAOYSA-N
Target: 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 416.5, ALogP 1.82, HBA 6, HBD 1, PSA 66.81, QED 0.81
Compound (SMILES): COc1ccc(Nc2nnc(Cc3ccc(Cl)cc3)c(O)n2)c(OC)c1
InChIKey: AMRVAWYQKCDRQK-UHFFFAOYSA-N
Target: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.81, ALogP 3.58, HBA 7, HBD 2, PSA 89.39, QED 0.68
Compound (SMILES): CC(Cc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: KDVVPULXYNGHFJ-UHFFFAOYSA-N
Target: 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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 3.79, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): N#CC(C#N)=CNCCN1CCN(C=C(C#N)C#N)CC1
InChIKey: ZKPDRENHARTYFL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 281.32, ALogP 0.06, HBA 7, HBD 1, PSA 113.67, QED 0.56
Compound (SMILES): N[C@@H](Cc1ncccn1)C(=O)O
InChIKey: XCNOBDDQOATTBY-YFKPBYRVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 167.17, ALogP -0.57, HBA 4, HBD 2, PSA 89.1, QED 0.63
Compound (SMILES): Cc1cc(NCc2ccc(F)cc2)nc2cc(Cl)ccc12
InChIKey: ZBJWTDUYHOTWSB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 300.76, ALogP 4.95, HBA 2, HBD 1, PSA 24.92, QED 0.74