lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)CC(=O)N1CCc1ccccc1
InChIKey: KUGAYKPOMQPMBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.86, ALogP 1.94, HBA 4, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): Cc1ccc(N=Nc2ccc(O)cc2)c(Br)c1
InChIKey: YIDMWLUFNVJJHD-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 291.15, ALogP 4.88, HBA 3, HBD 1, PSA 44.95, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC1C(C)[C@@]2(O)C(C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-UPFNNVICSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): CSc1cccc(NC(=O)CN2CCN(Cc3ccccc3C)S2(=O)=O)c1
InChIKey: BEPZWVBJIFKLSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.55, ALogP 2.72, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): COC(=O)CN(C#N)c1nc(NC(C)C)nc(OC)n1
InChIKey: XLESRFVZAIUXSE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.29, ALogP 0.16, HBA 9, HBD 1, PSA 113.26, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)C1CCC(O)CC1
InChIKey: DUQPIPHFKWANOU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.36, ALogP 1.53, HBA 5, HBD 1, PSA 72.83, QED 0.9
Compound (SMILES): COCCN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C
InChIKey: JUJLRAIJNZPEHA-ZDUSSCGKSA-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 278.31, ALogP 1.86, HBA 4, HBD 1, PSA 71.78, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1
InChIKey: KWBFCIXYDGLRJK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.4, ALogP 2.23, HBA 8, HBD 2, PSA 118.64, QED 0.65
Compound (SMILES): Cc1c(N=C=O)cccc1N=C=O
InChIKey: RUELTTOHQODFPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 174.16, ALogP 1.93, HBA 4, HBD 0, PSA 58.86, QED 0.51
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)NC2CCCC2)nnc1-c1ccoc1C
InChIKey: YRXJWPMYFPYCSI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.54, ALogP 4.39, HBA 7, HBD 1, PSA 82.18, QED 0.54
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OC)nc21
InChIKey: NUSTWBUTTRRTFY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.32, ALogP 1.65, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): COc1ccc(Cn2cnc3c([N+](=O)[O-])c(C)c(C)cc32)cc1
InChIKey: VZESJLNODSAQEW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12305.95 nM (pChEMBL 4.909999847412109)
Descriptors: MW 311.34, ALogP 3.62, HBA 5, HBD 0, PSA 70.19, QED 0.54
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC2)n1
InChIKey: JMOSJDHJBCFLBG-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 314.39, ALogP 1.62, HBA 6, HBD 1, PSA 75.94, QED 0.93
Compound (SMILES): CC(C)CCn1nnnc1C(C(C)C)N1CCC(C(N)=O)CC1
InChIKey: ASIINKDXMUDVDD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.46, ALogP 1.61, HBA 6, HBD 1, PSA 89.93, QED 0.82
Compound (SMILES): c1cncc(-c2nc3cc(Cc4ccc5oc(-c6cccnc6)nc5c4)ccc3o2)c1
InChIKey: RAPROXBJJCMCQM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.43, ALogP 5.68, HBA 6, HBD 0, PSA 77.84, QED 0.38
Compound (SMILES): CN(C)c1cccc(N=C2C=C(N3CCOCC3)CC(C)(C)C2)c1.I
InChIKey: YYMLTCSGZRYOSJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 327.47, ALogP 3.86, HBA 4, HBD 0, PSA 28.07, QED 0.84
Compound (SMILES): O=C(NC(=O)c1ccccc1O)c1ccc2c(c1)CCO2
InChIKey: UJHGHNWTOKTBFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.28, ALogP 1.9, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(O)nc1
InChIKey: WNFANRYRNNJIJY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 391.45, ALogP 2.22, HBA 6, HBD 2, PSA 108.83, QED 0.81
Compound (SMILES): O=C(Nc1nc[nH]n1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: XMAPXXOWOMQTLR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 267.63, ALogP 1.62, HBA 5, HBD 2, PSA 113.81, QED 0.65
Compound (SMILES): O=C(Nc1nccs1)Oc1ccccc1
InChIKey: CXVVRXLSXHPYDR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 220.25, ALogP 2.75, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CN(C)CCC(=O)c1ccc(Cl)cc1.Cl
InChIKey: MQURAWQCJQTMJM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC(Nc1ncccc1C#N)c1ccccc1
InChIKey: VOECJRQTKLYAPR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.28, ALogP 3.13, HBA 3, HBD 1, PSA 48.71, QED 0.87
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(S)=Nc3cccc(C)c3)oc12
InChIKey: IBZRLGFGTNOTEM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 467.64, ALogP 5.45, HBA 5, HBD 1, PSA 50.44, QED 0.27
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)coc2c1
InChIKey: VKNVOGBMAVWVOZ-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 430.48, ALogP 2.64, HBA 6, HBD 1, PSA 98.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(Br)cc1
InChIKey: LKAUBUDFXKNWSL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.22, ALogP 2.12, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): CN(C)c1ccc(CNCC2CCCO2)cc1.Cl
InChIKey: UGUUIGZYCPCCEX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 234.34, ALogP 2.02, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O
InChIKey: NLBYRERHXBTBBR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.49, ALogP 4.14, HBA 4, HBD 2, PSA 66.76, QED 0.25
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2C2CCCCC2)cc1
InChIKey: LXTHSKYCMOLNLE-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 336.44, ALogP 4.59, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COc1ccc(-c2cnn3cc(-c4cccc(Cl)c4)cnc23)cc1
InChIKey: GFILEMANYRSBIG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.79, ALogP 4.73, HBA 4, HBD 0, PSA 39.42, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)CNc2ccccc2C)cc1
InChIKey: OFQBXSDDFQQQLN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 8203 nM (pChEMBL 5.090000152587891)
Descriptors: MW 239.32, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)n1nnc(-c2ccc(OCc3ccccc3F)cc2)n1
InChIKey: VCZBQDGLRZUMHS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.35, ALogP 3.64, HBA 5, HBD 0, PSA 52.83, QED 0.72
Compound (SMILES): c1nnc(NC2=NCCCCC2)s1
InChIKey: PSPGNEFCLMHQMM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 196.28, ALogP 1.92, HBA 5, HBD 1, PSA 50.17, QED 0.75
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)OCCOC(=O)Cc1c[nH]c2ccccc12
InChIKey: BLQSJZHGNDVFEX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4770 nM (pChEMBL 5.321000099182129)
Descriptors: MW 376.41, ALogP 3.52, HBA 4, HBD 2, PSA 84.18, QED 0.38
Compound (SMILES): Cc1c(NC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: OQHNMNBMYYBRQV-NBVRZTHBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.55, ALogP 4.79, HBA 6, HBD 1, PSA 56.03, QED 0.47
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc([N+](=O)[O-])c1
InChIKey: LMGCNSZBVIPYHM-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 302.25, ALogP 3.15, HBA 5, HBD 2, PSA 127.41, QED 0.66
Compound (SMILES): Cc1nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)nn2c(C)c1Cc1ccccc1Cl
InChIKey: LRZBVVIEMQJLHF-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 500.46, ALogP 5.09, HBA 6, HBD 1, PSA 72.18, QED 0.34
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C)c3n2)CC1
InChIKey: IYBFALXVFKOIKQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 1.63, HBA 8, HBD 0, PSA 72.08, QED 0.52
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O
InChIKey: FPVGOOOPZJPJHD-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 416.5, ALogP 2.8, HBA 5, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)Cc2ccc(-n3c(=O)[nH]c4ccccc4c3=O)cc2)c1
InChIKey: LOOGGMJXTADQPX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.45, ALogP 2.55, HBA 5, HBD 2, PSA 93.19, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C
InChIKey: LOXKQFUSRQYFQU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.82, ALogP 3.89, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)c1
InChIKey: CGKUTZBDOYJGMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.52, ALogP 4.32, HBA 8, HBD 1, PSA 104.45, QED 0.35
Compound (SMILES): O=C(C1CC1)N1CCCN(C(=O)C2CC2)CC1
InChIKey: ZBILUHXHOIRFCI-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 236.31, ALogP 0.87, HBA 2, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1N=C(C(F)F)CC1(O)C(F)F
InChIKey: ZASWVYOACYDFNT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.2, ALogP 3.11, HBA 5, HBD 1, PSA 70.72, QED 0.71
Compound (SMILES): CCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: MWMPRTMUKRTIKD-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 410.57, ALogP 4.78, HBA 7, HBD 0, PSA 52.19, QED 0.45
Compound (SMILES): N=C(NOC(=O)COc1ccc(Cl)cc1Br)c1ccncc1
InChIKey: PXRBMNDZTTZAKG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1
InChIKey: LTZGPZJUTIVMRJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.34, ALogP 1.03, HBA 4, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)CC1
InChIKey: AQRJUILVJZPUEI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.47, ALogP 0.76, HBA 6, HBD 0, PSA 96.46, QED 0.7
Compound (SMILES): C=C(c1ccccc1)[n+]1ccccc1.F[B-](F)(F)F
InChIKey: ZGLYDKCVAZGTDW-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 182.25, ALogP 2.49, HBA 0, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): CCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)OCC
InChIKey: SQNJMZMKWQRRQZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.4, ALogP 2.91, HBA 6, HBD 0, PSA 61.19, QED 0.61
Compound (SMILES): Cc1ccc(Nc2c3c(nc4nc(-c5cccs5)nn24)CCCC3)cc1F
InChIKey: YEVQHDKZPMYNEH-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 379.46, ALogP 4.92, HBA 6, HBD 1, PSA 55.11, QED 0.55
Compound (SMILES): Cc1oc2c(cc(NS(=O)(=O)c3cccs3)c3ccccc32)c1C(=O)OC(C)C
InChIKey: CULMPYASWKMZEN-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 429.52, ALogP 5.32, HBA 6, HBD 1, PSA 85.61, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N
InChIKey: BYYMSNSDEHSOLO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.38, ALogP 3.38, HBA 5, HBD 0, PSA 62.98, QED 0.64
Compound (SMILES): CCOc1ccccc1Nc1cc(C)c2cccc(C)c2n1
InChIKey: HITYSGHUYSPNDL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.38, ALogP 4.99, HBA 3, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): C[C@H]1C2=C3[C@@H](C[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4[C@H]3[C@@]3(Cc4ccccc4)/C(=N\CCc4c[nH]c5ccccc45)OC(=O)N3C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIKey: CZLOURQWYOHXKC-AHPNHVBUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 797.87, ALogP 6.28, HBA 8, HBD 1, PSA 149.52, QED 0.19
Compound (SMILES): CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O.Cl.O
InChIKey: UJEMGEUVWHFXGB-XYQGXRRISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.35, ALogP -2.93, HBA 9, HBD 5, PSA 129.51, QED 0.36
Compound (SMILES): O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: MPNCJFUFNVEQEC-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 365.28, ALogP 3.08, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Br.CCC1(C)CC(c2nc(-c3ccc(OC)cc3)cs2)CCS1
InChIKey: BHOGRKVNZFRSJG-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 333.52, ALogP 5.6, HBA 4, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): Cc1cccc(N2C(=O)C(Cc3ccccc3)NC2=S)c1
InChIKey: FKRHBJZLWSGREQ-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 296.39, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(C(=O)Nc3ccc(C(C)=O)cc3)nn2-c2cccc(Cl)c2)cc1
InChIKey: ZTCWRBNULXCOEX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.89, ALogP 5.05, HBA 6, HBD 1, PSA 86.11, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)ccc1Sc1ccc(C)cc1
InChIKey: PFXDDWPTEWECAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.5, ALogP 4.97, HBA 4, HBD 1, PSA 62.55, QED 0.64
Compound (SMILES): Cl.O=C(c1ccccc1)C(CN1CCCC1)c1ccccc1
InChIKey: IHKNYPYJYZUMMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.38, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(Cc1cccc2ccccc12)NCCOc1ccccc1F
InChIKey: KSGXHNOIBIMFGO-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.37, ALogP 3.72, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(O)n2c(n1)nc1ccccc12
InChIKey: RSGNUCHBIWNZGC-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 257.25, ALogP 1.76, HBA 6, HBD 1, PSA 76.72, QED 0.71
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIKey: OWASRZDXKXWERW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.46, ALogP 3.05, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CCOn1c(=O)c(=O)n(O)c2ccccc21
InChIKey: RULBVNWWAYNYSJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 222.2, ALogP -0.15, HBA 6, HBD 1, PSA 73.46, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Br
InChIKey: NUCZPUSNNXDXCL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.22, ALogP 3.46, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)CN2C(=O)c3cccnc3Oc3ccc(C)cc32)cc1
InChIKey: MZKORWLXMKPFCA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.44, ALogP 3.47, HBA 5, HBD 1, PSA 80.76, QED 0.71
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
InChIKey: HNIZZXVYVLSUHU-SFQUDFHCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.95, ALogP 5.45, HBA 5, HBD 1, PSA 70.75, QED 0.34
Compound (SMILES): COc1cc(C2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O
InChIKey: MBGQLXYZENQLOC-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 473.53, ALogP 4.15, HBA 7, HBD 3, PSA 116.91, QED 0.53
Compound (SMILES): N=C(NOC(=O)COc1ccccc1)c1cccnc1
InChIKey: WDQLJRGXJAKVGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.28, ALogP 1.53, HBA 5, HBD 2, PSA 84.3, QED 0.5
Compound (SMILES): CCCc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1
InChIKey: KDYCRIOSNVOIAC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.4, ALogP 2.3, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): Nc1cccc(-n2nncc2-c2ccccc2)c1
InChIKey: SEXDWYVKQGEZNE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.28, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cc1ccc(N(C)C(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)cc1C
InChIKey: MBQQUJFAWZUTPW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.49, ALogP 3.66, HBA 5, HBD 0, PSA 68.09, QED 0.5
Compound (SMILES): CC[C@@]1(c2ccccc2C)C(=O)N(C(=O)OC)N1C(=O)OC
InChIKey: BISVJFXFICDRKQ-OAHLLOKOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.32, ALogP 2.19, HBA 5, HBD 0, PSA 76.15, QED 0.84
Compound (SMILES): CCC(C)[C@H](NC(=O)N1CCCC1)C(=O)O
InChIKey: KTOQGKOUGRAJPY-GKAPJAKFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 228.29, ALogP 1.29, HBA 2, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)ccc1F
InChIKey: LKFCYKXTHAUDLB-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 476.6, ALogP 3.65, HBA 7, HBD 1, PSA 84.42, QED 0.61
Compound (SMILES): Cc1cc(N)ccc1S(C)(=O)=O
InChIKey: XJSGKXZRGAIREF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 185.25, ALogP 0.98, HBA 3, HBD 1, PSA 60.16, QED 0.66
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c1
InChIKey: JHXYQAZRVOBOQW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.44, ALogP 2.8, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): CCc1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O
InChIKey: CGXAEUHVOGPLNT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.31, ALogP 1.84, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): COc1ccc(C(=O)On2c(-c3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIKey: AZIQVQCACXYRFM-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 451.28, ALogP 4.1, HBA 6, HBD 0, PSA 70.42, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(F)c(F)c2)CSc2sccc21
InChIKey: ZUICNTPNCKEZPL-WEVVVXLNSA-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 294.35, ALogP 4.4, HBA 3, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(C[C@H]3CCCO3)c2=O)cc1
InChIKey: QIHPBBFGVSCTKF-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.39, ALogP 2.05, HBA 8, HBD 0, PSA 88.36, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: YDDZAMIZAOMAGM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.91, ALogP 2.81, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): O=C(c1cccnc1)N1CCc2ccccc21
InChIKey: YYKDBWANSKSVMO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 8129 nM (pChEMBL 5.090000152587891)
Descriptors: MW 224.26, ALogP 2.28, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: YPOPFCOYCMYERY-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 404.92, ALogP 3.32, HBA 5, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): c1ccc(-c2nnc(-c3ccncc3)nc2-c2ccccc2)cc1
InChIKey: HSJXYUNRWXCLBY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.36, ALogP 4.27, HBA 4, HBD 0, PSA 51.56, QED 0.57
Compound (SMILES): Fc1ccc(C(CN=C(S)NC2CCCCC2)N2CCOCC2)cc1
InChIKey: XQLMGACVXFXMOY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.52, ALogP 3.41, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): CCCN(C(=O)c1cc2c(=O)n(CC)c3ccccc3c2s1)c1ccccc1F
InChIKey: LIWSXBZAVUQUJG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.5, ALogP 5.43, HBA 4, HBD 0, PSA 42.31, QED 0.44