lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIKey: DWUZYTCVXGEMKX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.45, ALogP 5.55, HBA 5, HBD 1, PSA 69.29, QED 0.41
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COCc1cc(-c2ccco2)on1
InChIKey: FNYSKCRYFYLWML-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.77, ALogP 4.05, HBA 5, HBD 1, PSA 77.5, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: WOOVPNOEAOLADY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.43, ALogP 2.63, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): Clc1ccccc1COc1ccccc1-c1nnco1
InChIKey: BGIVYYLDGWOLLX-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 286.72, ALogP 3.97, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CC(=O)OC(C(=O)Nc1ccccc1)C(C)S(=O)(=O)c1ccccc1
InChIKey: GPJGVXURDZKZNZ-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 361.42, ALogP 2.42, HBA 5, HBD 1, PSA 89.54, QED 0.8
Compound (SMILES): COc1ccccc1CN(C)CC(=O)Nc1ccc(Cl)cc1F
InChIKey: ULFXIZSNWSCHDK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.79, ALogP 3.56, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CCNc1nc(C23CC4CC(CC(C4)C2)C3)cs1.Cl
InChIKey: MZASUJXCQVMVRX-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 262.42, ALogP 4.04, HBA 3, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): Clc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1
InChIKey: XRMVNZGSGIZEDW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 278.14, ALogP 4.51, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): CC1CCc2sc(C(=O)NN=C(S)NCC3CCCO3)cc2C1
InChIKey: QENOPVAFJXPJCY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 353.51, ALogP 2.57, HBA 4, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(C)(=O)=O)CC1
InChIKey: HITMOGASUKDFCX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 355.46, ALogP 1.84, HBA 5, HBD 0, PSA 72.91, QED 0.73
Compound (SMILES): CCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ANPLWLSDQYEUGP-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 239.19, ALogP -0.65, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1cccc(C)c1
InChIKey: UWSGFHNZNKXDSS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.95, ALogP 5.37, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): CN(C(=O)c1ccc(O)nc1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: XHNLLSAGTORTJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.47, ALogP 3.01, HBA 4, HBD 2, PSA 82.53, QED 0.87
Compound (SMILES): CN(CCc1nc2cc(Cl)ccc2[nH]1)Cc1nc(CC2CC2)no1
InChIKey: FOPVQBVOYPXPLU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.83, ALogP 3.23, HBA 5, HBD 1, PSA 70.84, QED 0.71
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)cc1
InChIKey: JFTVNSRCGWRGRJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.55, ALogP 3.93, HBA 6, HBD 0, PSA 83.72, QED 0.53
Compound (SMILES): C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO
InChIKey: OIGNJSKKLXVSLS-HJIBMGEESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.45, ALogP 1.56, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)CC2)cc1
InChIKey: HQJNSGQSINSTRC-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 461.59, ALogP 3.95, HBA 7, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIKey: AYCCTTRGRSAARV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.52, ALogP 1.08, HBA 7, HBD 1, PSA 111.88, QED 0.39
Compound (SMILES): O=C(O)CSc1cccc2cccnc12
InChIKey: UDBABHVKOSPWKD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.26, ALogP 2.41, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CCc1ccc(-n2c(SCc3ccccc3F)nc3[nH]ncc3c2=O)cc1
InChIKey: WWQAOYXMJYFHBZ-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.45, ALogP 4.1, HBA 5, HBD 1, PSA 63.57, QED 0.42
Compound (SMILES): Cc1nonc1OCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YBIZABYNYJCCBC-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 305.38, ALogP 2.09, HBA 5, HBD 1, PSA 77.25, QED 0.84
Compound (SMILES): Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)no1
InChIKey: ICTMUMKGDMJSKE-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 381.31, ALogP 3.69, HBA 7, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): Cl.O=C(c1ccccc1F)N1CCN(Cc2ccccc2F)CC1
InChIKey: NMRJQQJPJAEFLQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.35, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Cc1ccc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3cc2c1
InChIKey: JMJJVRWXOLWQEO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.24, ALogP 3.51, HBA 5, HBD 0, PSA 99.17, QED 0.41
Compound (SMILES): Cc1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)c1
InChIKey: INVDZMLQVYHNCX-PKNBQFBNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.37, ALogP 4.37, HBA 6, HBD 0, PSA 91.17, QED 0.39
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(=O)n(C)c1=O
InChIKey: LOTDFIXHJASZPI-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 498.95, ALogP 0.53, HBA 10, HBD 1, PSA 150.77, QED 0.45
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cccc(C)c4)c3=O)cc2)cc1OC
InChIKey: HQHKDQNJPLQLNL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 563.65, ALogP 4.56, HBA 7, HBD 1, PSA 91.56, QED 0.27
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C)c3n2)cc1
InChIKey: BSAQLEXUXDOBFX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.36, ALogP 3.33, HBA 7, HBD 0, PSA 79.13, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2OC)c2ccccc2)cc1
InChIKey: OXGSVRZHOBMKSI-HAVVHWLPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.49, ALogP 4.98, HBA 4, HBD 1, PSA 64.63, QED 0.32
Compound (SMILES): COc1cccc(OCC(=O)N2CCN(C)CC2)c1
InChIKey: UHKQZCGJNCDSNY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.32, ALogP 0.85, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCCNC(=O)CSc1nnc(-c2ccco2)n1C
InChIKey: LYFAGWVCCYCIJJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.35, ALogP 1.69, HBA 6, HBD 1, PSA 72.95, QED 0.82
Compound (SMILES): Cc1cc(=O)oc2cc3c(cc12)OCCO3
InChIKey: STRLWEBIMKGIRV-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 218.21, ALogP 1.87, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)SC1Cc1cccc(Cl)c1Cl
InChIKey: LPFXTJFIRLVDEP-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 385.7, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)n1
InChIKey: VUXWMBFTEBNBAS-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 493.99, ALogP 4.47, HBA 8, HBD 1, PSA 115.32, QED 0.36
Compound (SMILES): Cl.OC(CN1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: QTLKMIDXHRTCET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.4, ALogP 2.68, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(-c3ccccc3OC)nn1)CC2
InChIKey: IALYRNAZULNMEL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.44, ALogP 3.73, HBA 6, HBD 0, PSA 56.71, QED 0.68
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1[C@@H]1C[C@H]1c1ccccc1
InChIKey: BALZDSMVKZGXHP-LSDHHAIUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.42, ALogP 4.14, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc32)cc1
InChIKey: RCKTXSRXXJFEJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.49, ALogP 3.97, HBA 7, HBD 2, PSA 109.06, QED 0.46
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YABRBUIXTAICPE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 2.81, HBA 4, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIKey: VFJJDPPORUAUKL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.43, ALogP 2.67, HBA 4, HBD 2, PSA 63.25, QED 0.8
Compound (SMILES): O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)NCc1ccco1
InChIKey: PSPVKQXDXRMMBG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.42, ALogP 3.81, HBA 5, HBD 1, PSA 73.47, QED 0.47
Compound (SMILES): CC1=Nc2nnnn2C(c2cccnc2)/C1=C(\O)OCc1ccccc1
InChIKey: GGJXJFPROZQMRY-BMRADRMJSA-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 348.37, ALogP 2.75, HBA 8, HBD 1, PSA 98.31, QED 0.73
Compound (SMILES): Cc1cccc(-c2nnc(SCC(=O)NC3CC3)n2C)c1
InChIKey: TUKMXOMKBKKHFR-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 302.4, ALogP 2.16, HBA 5, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(C)=O)c(OC)c2)nc1N
InChIKey: IZCUTQLCIFYQRU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.46, ALogP 1.93, HBA 9, HBD 3, PSA 145.53, QED 0.33
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: HGSCTNHLWLWUIW-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 403.5, ALogP 2.27, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): CCOc1ccc(Cc2c(Cl)nc(N)nc2Cl)cc1
InChIKey: UHFKWERXUANWPG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.17, ALogP 3.36, HBA 4, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): COCCCn1c(C(C)C)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIKey: PPNRUAZLHVFOEJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.39, ALogP 2.67, HBA 7, HBD 0, PSA 83.56, QED 0.5
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCc1ccc(C(=O)c2ccccc2)cc1
InChIKey: UWLARXXDSYYBEZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.37, ALogP 2.98, HBA 5, HBD 1, PSA 85.61, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(C)C3CCCCC3)c2)cc1
InChIKey: HSZVTHZWHWUZKH-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 418.53, ALogP 4.59, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCOc1ccc(/N=N/c2ccc(N)cc2N)cc1
InChIKey: GAWOVNGQYQVFLI-ISLYRVAYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.31, ALogP 3.67, HBA 5, HBD 2, PSA 85.99, QED 0.65
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)c2ccccc2NC(=O)c2ccco2)c(C(=O)OCC)c1C
InChIKey: IAJGBQVMVUOWET-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.46, ALogP 3.88, HBA 8, HBD 2, PSA 136.93, QED 0.36
Compound (SMILES): CCCCCC[S+]([O-])Cc1ccccc1
InChIKey: PHCIFWWBMFKHLL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 224.37, ALogP 3.52, HBA 1, HBD 0, PSA 23.06, QED 0.51
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)NS(=O)(=O)c2ccccc2)s1
InChIKey: SGTCBQAFBURWBH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.43, ALogP 2.35, HBA 6, HBD 2, PSA 101.05, QED 0.89
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccn1
InChIKey: OCTMCARSHRCCNV-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 345.76, ALogP 3.77, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)C(=O)Nc1ccc(F)cc1F
InChIKey: PEQOJXATKXSODK-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 435.88, ALogP 4.35, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): CCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIKey: NXTHRGWVVHSRTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.35, ALogP 3.74, HBA 4, HBD 0, PSA 44.37, QED 0.72
Compound (SMILES): CCc1ccc(-n2c(SCc3nc(-c4cc(OC)ccc4OC)no3)nnc2-c2ccccc2)cc1
InChIKey: ABXZMEPUPUAYDE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 499.6, ALogP 5.86, HBA 9, HBD 0, PSA 88.09, QED 0.23
Compound (SMILES): CC(C)C(N=C(S)Nc1ccccc1)C(=O)O
InChIKey: SHPIPEIGMKCMEE-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 252.34, ALogP 2.49, HBA 2, HBD 3, PSA 61.69, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)CN(C)Cc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: VAKZGVZKBPARGW-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 331.35, ALogP 3.11, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): CC(=O)c1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: RBARIEGZHRPAKA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3585.9 nM (pChEMBL 5.449999809265137)
Descriptors: MW 373.41, ALogP 3.8, HBA 4, HBD 3, PSA 87.3, QED 0.61
Compound (SMILES): CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: PRFIVCWVSORYRV-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 242.32, ALogP 2.89, HBA 1, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): COc1cccc(OCCCn2ccnc2)c1.Cl
InChIKey: WRUANUFZLPOMRS-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 232.28, ALogP 2.36, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)OC
InChIKey: LXMLQBSGKGASAH-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 387.48, ALogP 2.09, HBA 7, HBD 0, PSA 98.99, QED 0.67
Compound (SMILES): C[n+]1cccc2ccc3c(c21)OC(N)=C(C#N)C3c1ccccc1.[I-]
InChIKey: DIFLDVDDMRHOMW-UHFFFAOYSA-M
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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.37, ALogP 2.88, HBA 3, HBD 1, PSA 62.92, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1
InChIKey: NEUBBJUUDXCEOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.57, ALogP 3.34, HBA 6, HBD 1, PSA 112.86, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1
InChIKey: IZVKPGSMOAIUJO-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 347.44, ALogP 4.96, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): Cc1ccc(CN(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccncc2)cc1
InChIKey: XMBRZLOZVLWCPV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.6, ALogP 4.82, HBA 4, HBD 1, PSA 62.3, QED 0.54
Compound (SMILES): O=C(NC(=S)Nc1ncccn1)c1ccccc1Cl
InChIKey: RSNZPYJRZFRPCZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.75, ALogP 2.26, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1.[Cl-]
InChIKey: UCIAWHGUQWZBJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.73, ALogP 2.48, HBA 3, HBD 1, PSA 76.12, QED 0.54
Compound (SMILES): COC(=O)CN1C(=O)Nc2ccc(C)cc2C1c1ccccc1
InChIKey: BTZJKQRWVCDVAM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.35, ALogP 3.1, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN1CC=C(/C=C/c2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: JVYUKQYVMORIRP-USRGLUTNSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 275.39, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Brc1ccccc1-c1nnc(-c2cccnc2)o1
InChIKey: CCPYCXAUSQZJHG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.13, ALogP 3.56, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): CCOc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1OC
InChIKey: VFDDAIZJNOTMLC-UVQLTDSSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.49, ALogP 4.67, HBA 5, HBD 1, PSA 68.23, QED 0.56
Compound (SMILES): COc1ccc2nc(O)c(CN(C(C)=O)C3CCCCC3)cc2c1
InChIKey: KMZYNQUZYVNVDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.41, ALogP 3.63, HBA 4, HBD 1, PSA 62.66, QED 0.93
Compound (SMILES): COc1cc(C2Nc3ccc4ncccc4c3C3=C2C(=O)CCC3)cc(OC)c1OC
InChIKey: GASKQNWQRLWRHG-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 416.48, ALogP 4.93, HBA 6, HBD 1, PSA 69.68, QED 0.65
Compound (SMILES): CCc1ccc(Nc2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3CC)s2)cc1
InChIKey: WPCNCJXOGIXVOD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.64, ALogP 4.6, HBA 7, HBD 2, PSA 87.22, QED 0.42
Compound (SMILES): NC(=NOC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIKey: OMZIFCQZLJKMAQ-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 378.18, ALogP 2.76, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)c(Cl)c1
InChIKey: VFJHMYJEVSOKEC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.75, ALogP 4.35, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)CC(c3ccco3)Sc3ccccc32)no1
InChIKey: RGYRBTBTYZZCFE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.43, ALogP 3.78, HBA 6, HBD 1, PSA 88.58, QED 0.74
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)N1CCCCC1c1cccnc1
InChIKey: YUCKYAMVMGWKSX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.49, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1
InChIKey: BXVDDYIKMKOPMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.49, ALogP 3.25, HBA 6, HBD 1, PSA 96.65, QED 0.58
Compound (SMILES): CCOCN(C(=O)Cn1c(C(C)O)nc2ccccc21)c1c(C)cccc1CC
InChIKey: IXQPETVGZUKPSF-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 395.5, ALogP 3.99, HBA 5, HBD 1, PSA 67.59, QED 0.59
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12.Cl
InChIKey: INOZDTSZFGNYFC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 345.79, ALogP 3.34, HBA 6, HBD 2, PSA 75.86, QED 0.69
Compound (SMILES): c1csc(CN2CC[C@@]3(CCCNC3)C2)n1
InChIKey: XNDYRXNLBVXNJN-GFCCVEGCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.37, ALogP 1.72, HBA 4, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: ISUVICAVZBQLBB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.77, ALogP 3.25, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c2ccccc2N1
InChIKey: NURLKZGSTCGWDF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.45, ALogP 4.15, HBA 6, HBD 1, PSA 98.08, QED 0.44
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccccc1
InChIKey: VGIAIOZJXQPRJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.29, ALogP 2.93, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3CC(=O)N3CCCCC3)n2C)n(C)c1=O
InChIKey: XUMRWILQHXFYPK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.56, ALogP 1.48, HBA 10, HBD 0, PSA 99.95, QED 0.45
Compound (SMILES): Cc1c(Nc2nc(-c3ccc(Cl)cc3)cs2)c(=O)n(-c2ccccc2)n1C
InChIKey: XOAAITMNVBAPLE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.9, ALogP 5, HBA 6, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): CC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIKey: NGXLZSYWEVIMPO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 217.22, ALogP 1.45, HBA 4, HBD 1, PSA 59.3, QED 0.74
Compound (SMILES): CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1
InChIKey: YTIWJFRHBWWQQA-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 478.41, ALogP 4.27, HBA 6, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): C=C(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: QSBIBVFYQOLHMX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.46, ALogP 5.65, HBA 6, HBD 0, PSA 51.96, QED 0.19