lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)nnc1SCc1ncc(-c2ccccc2)o1
InChIKey: AHTSXPJTVBZNTR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.9, ALogP 4.99, HBA 7, HBD 0, PSA 65.97, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: UJQCHRKCYUOYKK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.37, ALogP 4.68, HBA 6, HBD 1, PSA 60.93, QED 0.58
Compound (SMILES): Cl.O=C(CSc1nc[nH]n1)Nc1ccc([N+](=O)[O-])cc1Br
InChIKey: JUSGUSVXGHKQQN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.18, ALogP 2.21, HBA 6, HBD 2, PSA 113.81, QED 0.48
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3Cc3ccccc3)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: HQCFZNPEJFNWGY-FTJBHMTQSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.52, ALogP 4.71, HBA 5, HBD 1, PSA 57.17, QED 0.41
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(-c4ccco4)on3)c2C)cc1
InChIKey: FSOQBSVGBHLKRZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 376.42, ALogP 4.36, HBA 6, HBD 1, PSA 86.09, QED 0.56
Compound (SMILES): CCc1c(C)sc(N=C(S)Nc2cccnc2)c1C(=O)OC
InChIKey: HLKWJRAMINOCQH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.45, ALogP 3.83, HBA 5, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): COc1ccc(C2NC3=C(CCCC3)C(C#N)(C#N)C2(C#N)C#N)cc1
InChIKey: TZHQIPKHYTZMJO-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 343.39, ALogP 3.23, HBA 6, HBD 1, PSA 116.42, QED 0.88
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: PKZVRLOJPOMAAJ-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.88, ALogP 4.93, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): c1ccc2c(c1)Cc1cc3ccccc3nc1-2
InChIKey: KUZOQBPSADEASZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 217.27, ALogP 3.81, HBA 1, HBD 0, PSA 12.89, QED 0.44
Compound (SMILES): CCCOc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
InChIKey: SEPOOAOQCRJJKS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.38, ALogP 3.59, HBA 6, HBD 1, PSA 80.31, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C)n2)cc1
InChIKey: JVHUHDPYZDJOSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.29, ALogP 3.34, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)c1
InChIKey: BTSFAIHMALGXLY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.35, ALogP 5.08, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: SRFABRWQVPCPRG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 287.34, ALogP 2.16, HBA 5, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIKey: QICJAPDRGJFGEK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.48, ALogP 1.87, HBA 8, HBD 2, PSA 110.28, QED 0.4
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](C(=O)CN3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)CC[C@@H]12
InChIKey: LBGLGTAQLROFTM-IVXSZDMTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant DTT-activated caspase-1 expressed in Escherichia coli using WEHD-AMC as substrate after 30 mins by fluorescence assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 610.85, ALogP 5.21, HBA 8, HBD 0, PSA 72.88, QED 0.41
Compound (SMILES): COC(=O)C1CCN(Cc2ccc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1
InChIKey: XYFRLVLKALKQQZ-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 496.61, ALogP 3.57, HBA 8, HBD 0, PSA 88.39, QED 0.21
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HYCRWMLICWPLRA-BRWNIOCJSA-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 520.57, ALogP 5.08, HBA 3, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): CCN1CCN(C2=NC(=O)/C(=C/c3ccc(C)o3)S2)CC1
InChIKey: AYAXXJNQSVDCMI-RAXLEYEMSA-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 305.4, ALogP 2.2, HBA 5, HBD 0, PSA 49.05, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccs1
InChIKey: PEJCAXGWMDZRMZ-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 445.53, ALogP 3.24, HBA 9, HBD 2, PSA 107.37, QED 0.56
Compound (SMILES): C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1
InChIKey: XNSVZGWHOCXOMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.37, ALogP 1.38, HBA 6, HBD 2, PSA 84.71, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc(N3CCOCC3)c(NS(=O)(=O)c3ccccc3)c2)c2ccccc2c1=O
InChIKey: XWJFHSJBBKTFAC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.56, ALogP 3.24, HBA 7, HBD 1, PSA 93.53, QED 0.48
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(C)o2)sc2c1CCCCC2
InChIKey: TWDGUJMSVZCBJL-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 333.41, ALogP 3.96, HBA 5, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1
InChIKey: NOACGFZBPSWQOA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.43, ALogP 4.59, HBA 7, HBD 1, PSA 90.14, QED 0.43
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccccc1
InChIKey: VLKGZJJKNXFENI-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 311.34, ALogP 3.07, HBA 4, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): CN1C(=O)C(=Cc2ccccc2Oc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIKey: XFUGFPMGSHUQLB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.79, ALogP 3.57, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): Cc1cccc(Nc2nc(-c3cccs3)cs2)n1
InChIKey: GNUGUUFOOMYNGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.39, ALogP 4.32, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCOCC1
InChIKey: KORAHNXRCDXTID-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.25, ALogP 4.26, HBA 3, HBD 0, PSA 25.61, QED 0.76
Compound (SMILES): Cc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12
InChIKey: WWGZBDTYHURSAZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.41, ALogP 2.17, HBA 6, HBD 0, PSA 62.85, QED 0.65
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)c1C.Cl
InChIKey: QPVGYPNSOBACPN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.57, ALogP 3.74, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): CCCOc1ccc(CCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: HLLISCVDCWRUHT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.49, ALogP 4.19, HBA 5, HBD 1, PSA 39.94, QED 0.62
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(Cl)s1)c1nc2cc3c(cc2s1)OCO3
InChIKey: HCZSWXBLURNFKE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22885 nM (pChEMBL 4.639999866485596)
Descriptors: MW 423.95, ALogP 4.34, HBA 7, HBD 0, PSA 54.9, QED 0.59
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C
InChIKey: JBCQAORKQPODRW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.31, ALogP 3.33, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): CC1(C)CC2CC(C)(CN2Cc2c(O)ccc3ccccc23)C1
InChIKey: ZKFWBQZWZFPJSL-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 309.45, ALogP 4.95, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12
InChIKey: JOXOOTKMEMJWMA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.64, ALogP 5.57, HBA 9, HBD 0, PSA 65.08, QED 0.29
Compound (SMILES): CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: RRFXYIUIISLJLJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.52, ALogP 3.12, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccccc1F
InChIKey: XLWXOSLOBRAEOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.36, ALogP 4.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(N=C(S)NCCC(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: PTNNZVXQWGIVTC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.55, ALogP 5.43, HBA 3, HBD 2, PSA 42.85, QED 0.3
Compound (SMILES): Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
InChIKey: GEQWBCPSXJTWRI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 244.69, ALogP 2.66, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): COc1ccccc1-c1noc(-c2cccs2)n1
InChIKey: SVYWWEZMFNQJRZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67476 nM (pChEMBL 4.171000003814697)
Descriptors: MW 258.3, ALogP 3.47, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cc1ccc(C)c(Oc2cc(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1
InChIKey: ALOBBIRGYDZNEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.48, ALogP 5.14, HBA 8, HBD 1, PSA 142.43, QED 0.34
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)C3CC3)c(C)cc2c1
InChIKey: JZOUEJWRIHJPQQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.4, ALogP 2.88, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): O=C(c1cc2ccc3cccnc3c2[nH]1)N1CCCCC1
InChIKey: SRZBVSARZNUZTQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.34, ALogP 3.34, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: TVZGACDUOSZQKY-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.42, ALogP 0.24, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(O)c(CN(Cc2c(O)ccc3ccccc23)C2CCCCC2)c1
InChIKey: DCXFQOGCYSVVMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.59, ALogP 6.88, HBA 3, HBD 2, PSA 43.7, QED 0.48
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12
InChIKey: AALPWUGBAOXTOC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 39689 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.53, ALogP 1.66, HBA 8, HBD 3, PSA 116.55, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3nc2O)OCCO4)CC2CCCO2)cc1
InChIKey: OBOJDHCVOMKVGH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.55, ALogP 3.39, HBA 7, HBD 1, PSA 98.19, QED 0.59
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2CCc1ccccc1
InChIKey: HNNHWHCIMUYMMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 418.48, ALogP 2.69, HBA 7, HBD 2, PSA 101.36, QED 0.46
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCC4CCCO4)c(O)c3c2)cc1
InChIKey: INIOSSWKOUNUQX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 455.54, ALogP 3.21, HBA 6, HBD 3, PSA 117.62, QED 0.5
Compound (SMILES): C[C@@H](C(=O)NCc1cccc2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HXTPSXVZIQCSHA-DYJZCLCKSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.65, ALogP 6.79, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: SUTVBHQYFYVSNZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: BKWVJTHNCPVODI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.46, ALogP 4.98, HBA 4, HBD 2, PSA 80.57, QED 0.59
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc(OC)c1OC
InChIKey: ZFQMUXIJSLCHIH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.58, ALogP 4.68, HBA 8, HBD 0, PSA 86.92, QED 0.42
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AXOHIEYMEXOWCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.44, ALogP 4.97, HBA 2, HBD 2, PSA 33.29, QED 0.65
Compound (SMILES): Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C
InChIKey: BRZANEXCSZCZCI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.13, HBA 5, HBD 1, PSA 68.92, QED 0.81
Compound (SMILES): c1cc2[nH]c(C3CC3)nc2c2nsnc12
InChIKey: HPVRNIFVVWTXTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 216.27, ALogP 2.45, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: JYGLAHSAISAEAL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 1835.9 nM (pChEMBL 5.739999771118164)
Descriptors: MW 340.38, ALogP 4.08, HBA 3, HBD 0, PSA 51.21, QED 0.67
Compound (SMILES): CCOC(=O)C(=Cc1ccc(-n2cncn2)cc1)C(=O)OCC
InChIKey: YTDXXHUOKUOWEB-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 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 315.33, ALogP 1.78, HBA 7, HBD 0, PSA 83.31, QED 0.35
Compound (SMILES): COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2nc1O)Cc1nnnn1Cc1ccco1
InChIKey: AQFSGQXXMPZQGO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.56, ALogP 4.4, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): CC(C)CN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChIKey: IZFWIZPBWOUHJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.56, ALogP 4.77, HBA 6, HBD 0, PSA 87.47, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: PXZAEXCKVPYWFI-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 388.45, ALogP 5.25, HBA 5, HBD 1, PSA 60.45, QED 0.52
Compound (SMILES): Cc1nc2cc(-c3nc4ccccc4[nH]3)ccc2[nH]1
InChIKey: HZMWWKXPSYSLQD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.29, ALogP 3.41, HBA 2, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)sc2c1
InChIKey: NULBDUOIVXWGQS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.58, ALogP 4.59, HBA 8, HBD 1, PSA 81.93, QED 0.45
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)s1
InChIKey: VFSUKWOFPDNBEP-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 452.57, ALogP 4.09, HBA 9, HBD 2, PSA 105.82, QED 0.41
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3C(C)C)c(=O)n2c1
InChIKey: WJIDIOBOCMONGU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.46, ALogP 2.34, HBA 7, HBD 2, PSA 105.14, QED 0.51
Compound (SMILES): O=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cncc(Br)c1
InChIKey: IRKVGBLZFBQXCH-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 488.44, ALogP 3.8, HBA 6, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: ILCDHEBYNAUTNC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.42, ALogP 3.59, HBA 5, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)C(C#N)(C#N)C3=CCC(C(C)(C)C)CC32)c2ccccc21
InChIKey: CCDUURLODCSMBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.51, ALogP 3.68, HBA 5, HBD 1, PSA 117.7, QED 0.65
Compound (SMILES): CCC(=O)N1c2ccc(C)cc2C2=NN=C(S)NC21O
InChIKey: WOICMTISVRTNNS-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 290.35, ALogP 0.99, HBA 5, HBD 3, PSA 77.29, QED 0.68
Compound (SMILES): Oc1c2c(nc3cc(-c4ccccc4)nn13)CCS2
InChIKey: ZLBXEIKKKMORAV-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 269.33, ALogP 2.75, HBA 5, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)CC1
InChIKey: VECXYQFVTALZOI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.58, ALogP 4.8, HBA 7, HBD 1, PSA 84.39, QED 0.41
Compound (SMILES): CC(=O)CCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CCC(C)=O)cc2)cc1
InChIKey: BJNNJLNGLSFXNJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.52, ALogP 2.98, HBA 7, HBD 0, PSA 111.65, QED 0.56
Compound (SMILES): Oc1ccccc1/C=C/c1noc(-c2ccccc2O)n1
InChIKey: OUGQQERBJUGIMD-MDZDMXLPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 280.28, ALogP 3.32, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: VOSPEVBXYRJKAK-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 445.4, ALogP 3.16, HBA 4, HBD 2, PSA 78.67, QED 0.71
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C
InChIKey: XBLJNSSZMWLWHU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 355.45, ALogP 1.8, HBA 9, HBD 1, PSA 99, QED 0.62
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)Nc3nccs3)o2)cc1C
InChIKey: SQQOQUDBJWIKRL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.39, ALogP 4.18, HBA 5, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): CCOc1ccc2nc(C(=O)N3CCCC(C)C3)sc2c1
InChIKey: NNUSATDXOPZUOY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.42, ALogP 3.57, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc2[nH]1
InChIKey: XRFOBJRPGWMANT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.35, ALogP 3.62, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)NC1CCCCC1
InChIKey: SREXTSVSRFJHIF-MDZDMXLPSA-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 313.42, ALogP 2.13, HBA 5, HBD 1, PSA 75.44, QED 0.9
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1cccnc1
InChIKey: SWCPAKKAUGIZQP-HWKANZROSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using EOMCC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): CCCCOC(=O)Cn1c(=O)c2c(nc3n2CCCCN3c2ccc(C)cc2)n(C)c1=O
InChIKey: QARIXEHVSRPEDA-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 439.52, ALogP 2.48, HBA 9, HBD 0, PSA 91.36, QED 0.43
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: AWMBIPXPBWQLRP-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.54, ALogP 4.67, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): FC(F)(F)c1ccccc1-c1nccc(NCCN2CCOCC2)n1
InChIKey: JZJWYPBMRXVJJB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.36, ALogP 2.91, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): COc1ccc(C)cc1C1=Nc2ccccc2C1(C)C
InChIKey: RWCDZKHBJGXNQH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.36, ALogP 4.42, HBA 2, HBD 0, PSA 21.59, QED 0.79
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccco1
InChIKey: MOKNGCCTTJARLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.45, ALogP 2.07, HBA 5, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OC
InChIKey: YIDPKGRSWRIPAA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.37, ALogP 5.24, HBA 5, HBD 2, PSA 68.82, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccco3)on2)nn1Cc1ccc(Cl)cc1
InChIKey: PWDSELPZWJIILT-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 382.81, ALogP 4.39, HBA 6, HBD 1, PSA 86.09, QED 0.55
Compound (SMILES): CCCC[S@](=N)(=O)CC[C@@H](N)C(=O)O
InChIKey: KJQFBVYMGADDTQ-UOWDBTKRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 222.31, ALogP 0.64, HBA 4, HBD 3, PSA 104.24, QED 0.59
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCCc2ccccc21
InChIKey: HRYMVHUVNCSUDV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.57, ALogP 3.07, HBA 6, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12
InChIKey: QUOWDXHAGKTZNY-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.32, ALogP 3.41, HBA 5, HBD 1, PSA 80.89, QED 0.58
Compound (SMILES): CCOc1ccc(C(=O)Nc2nnn(CC)n2)cc1
InChIKey: BSQRIDSAZXOUOE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.29, ALogP 1.34, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)C1
InChIKey: ZPVUAOURUGLWNO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.46, ALogP 3.87, HBA 4, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccc(OC)cc3)c3n2-c2ccccc2CC3)cc1.[Br-]
InChIKey: XNGAZSUZTSDFOJ-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.47, ALogP 4.54, HBA 3, HBD 0, PSA 27.27, QED 0.48
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1
InChIKey: JEFVYQYZCAVNTP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Binding affinity to N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry method
Measurement: Kd = 664.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 277.35, ALogP 1.86, HBA 4, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: IIWIPLGHHRKVMX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.76, ALogP 4.94, HBA 4, HBD 2, PSA 67.2, QED 0.52