lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1nnnn1-c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: DXKFZDMRHTZIHP-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 384.75, ALogP 3.59, HBA 7, HBD 0, PSA 68.96, QED 0.68
Compound (SMILES): C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIKey: DCIBEKBKAOZGMO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 518.62, ALogP 4.71, HBA 7, HBD 1, PSA 111.02, QED 0.31
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)NCCc3ccc(Cl)cc3)c2n1
InChIKey: CASJEHRWVCYLGU-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.78, ALogP 3.6, HBA 4, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): COc1ccc(N2CC(=O)C(c3n(C)c4ccccc4[n+]3C)=C2N)cc1.[Cl-]
InChIKey: SUOGEOUEWZIHIA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.41, ALogP 1.73, HBA 5, HBD 1, PSA 64.37, QED 0.73
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: ZVOCMQBKGMSPSX-ZSOIEALJSA-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 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2cccc(Cl)c2)o1
InChIKey: GGXXTZOWDILDSU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.8, ALogP 4.17, HBA 5, HBD 1, PSA 69.93, QED 0.69
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: XFBHYCPLYBMPEN-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 501.56, ALogP 3.64, HBA 6, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3cccnc3)C2)cc1OC
InChIKey: AEVUIIICXZKUQI-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 327.34, ALogP 2.23, HBA 6, HBD 1, PSA 82.04, QED 0.91
Compound (SMILES): O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21
InChIKey: YBJHBAHKTGYVGT-BHNWBGBOSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 244.32, ALogP 0.8, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccc(F)cc2)c2cc(N3CCCCC3)c(F)cc12
InChIKey: OQSLOUQRVIUDDE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 494.56, ALogP 5.15, HBA 5, HBD 0, PSA 59.38, QED 0.39
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: WABFRDGZSSCJPD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): CCC1(C)Cc2ccccc2C(S)=N1
InChIKey: ZMUHKQKYSOBNTH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 205.33, ALogP 3.09, HBA 1, HBD 1, PSA 12.36, QED 0.68
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIKey: BGZCXBDGEFGFTC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.3, ALogP 2.02, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)c(OC)c1
InChIKey: CXXPJDRPEYRSRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.52, ALogP 6.23, HBA 5, HBD 1, PSA 73.34, QED 0.32
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NN)nc2)CC1
InChIKey: LIVHBFWELMRSAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.35, ALogP -0.7, HBA 6, HBD 2, PSA 91.56, QED 0.56
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: UPKFTRISLFCLQL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 640.08, ALogP 6.31, HBA 5, HBD 0, PSA 78, QED 0.26
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1ccc(Br)s1
InChIKey: QCJNVVVGENRLKK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.25, ALogP 4.48, HBA 5, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(OC)c1C2=O
InChIKey: QPCYNIYZPDJCMB-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 318.33, ALogP 2.16, HBA 6, HBD 0, PSA 71.06, QED 0.85
Compound (SMILES): COc1ccccc1N=C(S)NCC1CCC(CNC(S)=Nc2ccccc2OC)CC1
InChIKey: MZDCXETXVYXCKM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.68, ALogP 5.22, HBA 4, HBD 4, PSA 67.24, QED 0.24
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIKey: KOQQTIXVUFVDSW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.56, ALogP 1.99, HBA 6, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): Cc1c(C)c(C)c2[nH]c(S)nc2c1C
InChIKey: WWDNLCITBFQBSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 206.31, ALogP 3.09, HBA 2, HBD 2, PSA 28.68, QED 0.64
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: IGZYBDAUIOLYGE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.46, ALogP 4.09, HBA 4, HBD 0, PSA 66.65, QED 0.51
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC
InChIKey: IVXJAXDNDTZWLE-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 308.33, ALogP 0.48, HBA 5, HBD 2, PSA 88.1, QED 0.79
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: BXOQOQIDTYHJHJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 268.34, ALogP 0.96, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1cccs1
InChIKey: VDTQABLLNHGJNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.38, ALogP 2.27, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: YJRMCAKOTKIAOJ-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 339.4, ALogP 4.15, HBA 4, HBD 1, PSA 75.48, QED 0.67
Compound (SMILES): COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC
InChIKey: QTONADJRKVNJPT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.45, ALogP 3.54, HBA 8, HBD 1, PSA 109, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)COc1cccc(C)c1
InChIKey: VCNNSJGILIAEPH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.46, ALogP 5.02, HBA 5, HBD 2, PSA 89.8, QED 0.43
Compound (SMILES): Clc1[nH]nnc1-c1nn[nH][15n]1
InChIKey: JXRUWLVGDAUZLM-CDYZYAPPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 171.55, ALogP -0.36, HBA 5, HBD 2, PSA 96.03, QED 0.61
Compound (SMILES): O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: PGWPLCKAJYHEBE-GZTJUZNOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  36600 nM (pChEMBL 4.436999797821045)
Descriptors: MW 452.88, ALogP 4.13, HBA 5, HBD 2, PSA 99.85, QED 0.35
Compound (SMILES): O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: ZZBMMZBXRHWIOR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 535.93, ALogP 2.89, HBA 7, HBD 1, PSA 114.9, QED 0.52
Compound (SMILES): CN(C)CC1CCCCC1OC(=O)c1ccc(Cl)cc1Cl.Cl
InChIKey: INWVAJCSHUKNSV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 330.26, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3C)cc2c1C
InChIKey: TUTLXQVNXNEMPR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.47, ALogP 3.78, HBA 2, HBD 2, PSA 48.13, QED 0.82
Compound (SMILES): Cc1nnc(O)c2c(NC(=O)CSc3ccc(Cl)cc3)oc(C)c12
InChIKey: VMRALWLSEUULRR-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 363.83, ALogP 3.93, HBA 6, HBD 2, PSA 88.25, QED 0.68
Compound (SMILES): CCCC(c1nnnn1C1CCCC1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: GZWTXKQVEFGEGV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.47, ALogP 2.68, HBA 7, HBD 0, PSA 80.29, QED 0.78
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccccc4Cl)C3)ccc21
InChIKey: MXZNFOMIGIRYKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.94, ALogP 2.5, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: KRGAJFGMAHYAOE-OAHLLOKOSA-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 290.37, ALogP 0.94, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): CC(C)C1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccccc1
InChIKey: XANBEVHQLOSTKB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.55, ALogP 5.96, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): CCC(C)N(C)C1CCN(C(S)=Nc2cccc(OC)c2)CC1
InChIKey: BCSDSNZEZWYDSX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.52, ALogP 3.81, HBA 3, HBD 1, PSA 28.07, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccccc1Cl
InChIKey: CSJUVXOLRGMDOM-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71474 nM (pChEMBL 4.145999908447266)
Descriptors: MW 349.82, ALogP 4.5, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccccc1Cl
InChIKey: CSJUVXOLRGMDOM-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71474 nM (pChEMBL 4.145999908447266)
Descriptors: MW 349.82, ALogP 4.5, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AJDQGSOMSDFVHZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 458.57, ALogP 2.29, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2nnc(O)c3ccccc23)cc1
InChIKey: YWBSTPHKOJMFNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 323.35, ALogP 2.32, HBA 5, HBD 2, PSA 84.34, QED 0.75
Compound (SMILES): O=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: KDVUKPVQKAFBHT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.76, ALogP 4.6, HBA 3, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O
InChIKey: KTUSIHJVCYMLRJ-BOPFTXTBSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 450.56, ALogP 3.19, HBA 7, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COc1ccc(Oc2c(-c3ccco3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: FUAOOJQHTLKDCP-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 374.4, ALogP 4.6, HBA 6, HBD 0, PSA 66.49, QED 0.51
Compound (SMILES): COc1ccc2nc(NN=C(C)c3ccccn3)cc(C)c2c1
InChIKey: JMBDCADTMYGNQO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  7937 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.37, ALogP 3.78, HBA 5, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): Cc1ccc(-c2c[nH]c(SCCNC(=O)c3ccco3)n2)cc1
InChIKey: DIDIYGOSSOJTEN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2877 nM (pChEMBL 5.539999961853027)
Descriptors: MW 327.41, ALogP 3.5, HBA 4, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1
InChIKey: MFIJGZBTGKTHOJ-SXMCVLKWSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 941.16, ALogP -2.05, HBA 23, HBD 7, PSA 331.45, QED 0.03
Compound (SMILES): Cc1nnc(-c2ccc(Cl)cc2)c2cn(-c3ccccc3)nc12
InChIKey: JTIDGCJITBMBGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 320.78, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): O=C(NC1CCCCC1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O
InChIKey: WAUHOTYVUNONDS-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 6646 nM (pChEMBL 5.179999828338623)
Descriptors: MW 438.55, ALogP 3.73, HBA 5, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): O=C(COc1ccc(F)c(Cl)c1)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: YWMARDODGNQJPF-INIZCTEOSA-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 Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 3.64, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12
InChIKey: JRXWOWUSGWWOLK-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6550 nM (pChEMBL 5.184000015258789)
Descriptors: MW 349.81, ALogP 3.39, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIKey: GEAQFHSSVRYART-MBPYSEENSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 474.94, ALogP 5.05, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccccn1
InChIKey: JXTNSWCHZCQWRZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 382.38, ALogP 2.58, HBA 6, HBD 0, PSA 85.16, QED 0.51
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCO3)n1.Cl
InChIKey: CENGEIDLXSKJBN-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.36, ALogP 2.8, HBA 6, HBD 0, PSA 61.31, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)CC2)c(C)c1
InChIKey: PLWHWRWLOGZMRC-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  14700 nM (pChEMBL 4.833000183105469)
Descriptors: MW 527.72, ALogP 3.67, HBA 7, HBD 0, PSA 86.71, QED 0.51
Compound (SMILES): Nc1ccc(N=Nc2ccc(O)cc2)c(N)n1
InChIKey: WVPIAVNLNVZYDZ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  8440 nM (pChEMBL 5.073999881744385)
Descriptors: MW 229.24, ALogP 2.37, HBA 6, HBD 3, PSA 109.88, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O
InChIKey: WPNISZQFBNQRKM-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7168 nM (pChEMBL 5.139999866485596)
Descriptors: MW 540.64, ALogP 5.05, HBA 6, HBD 1, PSA 96.69, QED 0.32
Compound (SMILES): CC(=NNC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1
InChIKey: OHUPQINJOLRADC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3296 nM (pChEMBL 5.480000019073486)
Descriptors: MW 377.48, ALogP 2.57, HBA 6, HBD 1, PSA 79.19, QED 0.4
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1
InChIKey: BRABPUOPWSCJOP-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 441.47, ALogP 3.44, HBA 6, HBD 1, PSA 118.85, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(C(=O)c2cccs2)CC1
InChIKey: BVTWFNLJORBECD-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 314.41, ALogP 3.24, HBA 3, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)nc1
InChIKey: RZCLOVSIWHOQFI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.66, ALogP 3.39, HBA 4, HBD 1, PSA 68.06, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccncc1
InChIKey: RQAQDDQLBLVANV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 21210 nM (pChEMBL 4.670000076293945)
Descriptors: MW 363.38, ALogP 2, HBA 8, HBD 2, PSA 106.85, QED 0.73
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1cccc(Br)c1
InChIKey: IIRJQWDJKLERDY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 382.3, ALogP 5.09, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)nc1
InChIKey: WISNRRLEHMNMAI-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 330.77, ALogP 2.87, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): O=C1NC(=O)C(=Cc2c(Cl)cccc2Cl)C(=O)N1
InChIKey: SQYOZZVSVQWNJN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  43420 nM (pChEMBL 4.361999988555908)
Descriptors: MW 285.09, ALogP 1.74, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4ccc(O)cc4)CC3)cc2)cc1
InChIKey: CGLXTVKHWXZDKE-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  62950 nM (pChEMBL 4.201000213623047)
Descriptors: MW 460.53, ALogP 3.41, HBA 6, HBD 3, PSA 94.14, QED 0.5
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)C2=O
InChIKey: OWDFPIKMBOPSSI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6473 nM (pChEMBL 5.190000057220459)
Descriptors: MW 472.53, ALogP 1.72, HBA 7, HBD 3, PSA 150.46, QED 0.54
Compound (SMILES): Cc1c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cccc1[N+](=O)[O-]
InChIKey: ONQOFEGNMWBKKM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 407.45, ALogP 4.49, HBA 8, HBD 0, PSA 99.88, QED 0.25
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C)c3C)c2=O)cc1
InChIKey: IHFUHMAWNKDQGP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1
InChIKey: JMLCXIRWSRSKAW-VWLOTQADSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 15255 nM (pChEMBL 4.820000171661377)
Descriptors: MW 644.78, ALogP -1.13, HBA 16, HBD 3, PSA 197.16, QED 0.12
Compound (SMILES): CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc2nc(C)sc2c1
InChIKey: XZRVOENCGGHHLU-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.59, ALogP 2.69, HBA 8, HBD 3, PSA 144.3, QED 0.49
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: CUYLCQSGTRDVDH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 437.95, ALogP 2.68, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CCOc1ccccc1C(=O)NCCCCNC(=O)c1ccccc1OCC
InChIKey: QGRXOHRCNSDPFV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 3925 nM (pChEMBL 5.409999847412109)
Descriptors: MW 384.48, ALogP 3.42, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC
InChIKey: ZUVAKKWOACBDNT-UBPSGZLKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1710 nM (pChEMBL 5.767000198364258)
Descriptors: MW 691.27, ALogP 5.59, HBA 6, HBD 2, PSA 113.2, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C(S)=Nc3cccc(C)c3)CC2)cc1
InChIKey: RPGNMPBHRUWDCE-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.52, ALogP 3.82, HBA 3, HBD 2, PSA 53.93, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: SJSOACCGNLCIJQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  786 nM (pChEMBL 6.105000019073486)
Descriptors: MW 369.42, ALogP 2.6, HBA 5, HBD 0, PSA 75.92, QED 0.58
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1C
InChIKey: FCELZGMRJQAGOT-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.49, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(OC(F)F)cc2)CC1
InChIKey: PTDUZSANWQRDII-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.62, ALogP 3.86, HBA 6, HBD 1, PSA 82.19, QED 0.57
Compound (SMILES): C=CC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1
InChIKey: FYXRGLSUYBQDPY-AXPXABNXSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49811 nM (pChEMBL 4.302999973297119)
Descriptors: MW 329.4, ALogP 3.75, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIKey: BYHWIYOLXJWXEE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.4, ALogP 2.29, HBA 9, HBD 1, PSA 139.58, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc3c(c2)C2CC3CCN2)cc1
InChIKey: GZBXRKDEAZGMBQ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1070 nM (pChEMBL 5.9710001945495605)
Descriptors: MW 265.36, ALogP 3.88, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCCCNC(=O)OCC(CC)NC(=O)OCC(C)C
InChIKey: FFBWQEKZCKLWTB-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 2.67, HBA 4, HBD 2, PSA 76.66, QED 0.64
Compound (SMILES): COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#CCO)c2c1
InChIKey: MAYFWPHGGBFRMB-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 372.47, ALogP 3.32, HBA 5, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): COc1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3O)n[nH]c2C)cc1
InChIKey: NIPGIHSVDXHMBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 409.49, ALogP 3.48, HBA 6, HBD 2, PSA 79.84, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccc(N2CCCC2=O)cc1
InChIKey: UMBSTTJASSWWCI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 349.43, ALogP 3.67, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn([C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)nn3)c2)nn1
InChIKey: YVTYHXDYHXEWPH-BCRBLDSWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69511 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 868.99, ALogP 5.74, HBA 15, HBD 2, PSA 217.99, QED 0.08