lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(-c2ccccc2)no1
InChIKey: KVVQIXUXDYJYKY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.43, ALogP 1.73, HBA 7, HBD 0, PSA 98.3, QED 0.66
Compound (SMILES): O=C(NCc1ccccn1)C(=O)Nc1ccccc1
InChIKey: GZHHMLDBKFNDCJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.28, ALogP 1.34, HBA 3, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): CNC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc2c1CCC2
InChIKey: QHGWWVDVBHOVAS-MDZDMXLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 360.87, ALogP 3.9, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIKey: PDLFFSPSJQEADI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.41, ALogP 5.06, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(-c2ccccc2)c1=O
InChIKey: LEHGGGIXTNRUOV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.37, ALogP 0.89, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1
InChIKey: IINKSJDBWCBUKJ-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 331.72, ALogP 4.76, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N2CCCC2)c1C
InChIKey: RNYKURMDKLCDEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.45, ALogP 1.82, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC(/C=C/C=C(C)/C=C/C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O
InChIKey: ZVKOASAVGLETCT-UOGKPENDSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.48, ALogP 5.72, HBA 2, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): Cc1ccc(Nc2ccccc2N)cc1
InChIKey: UUFIHEBXYDLWTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 198.27, ALogP 3.32, HBA 2, HBD 2, PSA 38.05, QED 0.73
Compound (SMILES): CCOc1ccc(/C=C/C(=O)OCC(=O)c2ccccc2OC)cc1OC
InChIKey: CASLLSDRUNCGSQ-ZRDIBKRKSA-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 370.4, ALogP 3.54, HBA 6, HBD 0, PSA 71.06, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: IXQWEAZCFAQEKQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.26, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1cc(CNCCc2ccc3c(c2)OCO3)ccc1O.Cl
InChIKey: VZXVFELAYZQZCO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.34, ALogP 2.46, HBA 5, HBD 2, PSA 59.95, QED 0.8
Compound (SMILES): CCc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1
InChIKey: ROOVDAYXMPDBMS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.49, ALogP 3.6, HBA 7, HBD 1, PSA 80.66, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(Cc4cccnc4)c4ccccc4c3=O)CC2)c1C
InChIKey: BEBAPARJAPRCSV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.57, ALogP 3.35, HBA 6, HBD 0, PSA 71.33, QED 0.45
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccs4)cc3)nc2s1
InChIKey: NCPMLUOMWTXOJD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 468.56, ALogP 4.16, HBA 9, HBD 1, PSA 102.66, QED 0.39
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: LFFUAVGGGZEOQK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.65, ALogP 3.95, HBA 7, HBD 0, PSA 59.19, QED 0.37
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)C21NC(CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21
InChIKey: CGJBTXKHANZNPI-IBBBCHJRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.34, ALogP 2.49, HBA 5, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1
InChIKey: FNHFVNFSRSNYKV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 510.01, ALogP 2.84, HBA 6, HBD 0, PSA 96.46, QED 0.54
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)no1
InChIKey: LPCMORXQOBNQQG-NYYWCZLTSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.33, ALogP 4.2, HBA 5, HBD 2, PSA 101.3, QED 0.54
Compound (SMILES): O=C(NCCCNC(=O)c1ccccc1Cl)c1cnccn1
InChIKey: SYZSAYABFOLCPH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.76, ALogP 1.68, HBA 4, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIKey: WJFSEWBIMWATLQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.42, ALogP 3.44, HBA 6, HBD 2, PSA 72.48, QED 0.7
Compound (SMILES): Fc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3ccccc3n2)cc1
InChIKey: FAWHFVHQHDNGSK-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 358.42, ALogP 5.03, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): COc1ccc2nc(Nc3nc(O)cc(CSc4nnnn4-c4ccccc4)n3)nc(C)c2c1
InChIKey: WPETYAZUCHPYIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.52, ALogP 3.45, HBA 12, HBD 2, PSA 136.65, QED 0.34
Compound (SMILES): COc1ccc(C2=NC3(CCCCCC3)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1
InChIKey: DQGWHGARQPPJCI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.55, ALogP 4.63, HBA 4, HBD 1, PSA 71, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: YQFMOQZODCMSKW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.58, ALogP 4.47, HBA 7, HBD 1, PSA 77.21, QED 0.36
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccc(C(C)(C)C)cc1
InChIKey: GMPDXNQBNHEWPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.56, ALogP 5.58, HBA 6, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1ccc(Cl)cc1
InChIKey: WSICHHDTDUVVMO-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.84, ALogP 3.83, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1CCc1ccccc1
InChIKey: GGYZGSNSYVBSRT-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 381.43, ALogP 2.34, HBA 6, HBD 1, PSA 89.76, QED 0.59
Compound (SMILES): Brc1ccc2ncnc(NCc3ccco3)c2c1
InChIKey: ZFEFHGVJONPFRV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.15, ALogP 3.6, HBA 4, HBD 1, PSA 50.95, QED 0.8
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1
InChIKey: UDXOJCCKAQHURE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.38, ALogP 3.21, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: WYAZIQJWTHGDFT-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 263.25, ALogP 0.9, HBA 4, HBD 1, PSA 76.07, QED 0.86
Compound (SMILES): COc1ccccc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccs1
InChIKey: QYENYZKIALVBNS-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 382.51, ALogP 2.87, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O)NCc1ccccc1Cl
InChIKey: YVUUFIAKBUTJHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.92, ALogP 4.51, HBA 5, HBD 1, PSA 68.92, QED 0.39
Compound (SMILES): CCCCOc1ccc(Cc2c(O)nc(SC)nc2O)cc1
InChIKey: SZFJPMPBIXCNCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 320.41, ALogP 3.38, HBA 6, HBD 2, PSA 75.47, QED 0.46
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)c1
InChIKey: JKZNFLPDNPKIKU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.45, ALogP 5.36, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1
InChIKey: FTAAETDFRMBRCN-VMPITWQZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.35, ALogP 2.11, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nnc(C2CC2)s1
InChIKey: AANDWPIFGJDSKS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 356.41, ALogP 2.43, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(/C=C2\SC(=O)N(C(C)C)C2=O)o1
InChIKey: CCIPNZUEBQZXPS-XFXZXTDPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.4, ALogP 3.57, HBA 5, HBD 0, PSA 53.76, QED 0.78
Compound (SMILES): COCCN(C(=O)C(C)C)c1nnc(-c2ccc(C)cc2)s1
InChIKey: MPXRZOWHMBEQQP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 319.43, ALogP 3.15, HBA 5, HBD 0, PSA 55.32, QED 0.82
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccc(OC)cc2)c(=O)n1N
InChIKey: ANAKRMZVDNCGKO-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 441.51, ALogP 2.08, HBA 9, HBD 2, PSA 121.36, QED 0.38
Compound (SMILES): COC(c1ccccc1)c1nnc(CCC(=O)N(C)C(C2CC2)C2CC2)o1
InChIKey: LSOUOZODHCGMCX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.47, ALogP 3.39, HBA 5, HBD 0, PSA 68.46, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nc(CSc4ccccc4)c(C)o3)cc2)c(OC)c1
InChIKey: CQOYTYRUWUDXKG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.56, ALogP 6.21, HBA 6, HBD 1, PSA 73.59, QED 0.32
Compound (SMILES): CN1C(=O)C(=CNCCN2CCNCC2)C(=O)N(C)C1=O
InChIKey: OEHJPSQGYBRHGS-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 295.34, ALogP -1.58, HBA 6, HBD 2, PSA 84.99, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)N=C1C
InChIKey: UGRGUPFCKQNLBD-WOJGMQOQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 368.41, ALogP 4.42, HBA 5, HBD 1, PSA 63.82, QED 0.81
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(F)cc2)nc2cnccn12
InChIKey: FOVDXYCZMKFQPM-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.32, ALogP 2.51, HBA 6, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): Cc1cc2nnc(SC(C)C)n2c2ccccc12
InChIKey: QVLJKADTAWKKPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.36, ALogP 3.69, HBA 4, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1ccc(Cl)cn1
InChIKey: AXNKJJRJLSRDLT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.7, ALogP 2.7, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCCC1
InChIKey: XBARDXREAOSKED-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.49, ALogP 3.81, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: FUXXIHDXDDFIQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.56, ALogP 4.25, HBA 6, HBD 1, PSA 92.78, QED 0.4
Compound (SMILES): Cn1c(C(=O)OC(C(=O)NC2CCCCC2)c2cccnc2)cc2sccc21
InChIKey: OTMJRDHDDDGJRJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 397.5, ALogP 3.98, HBA 6, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1
InChIKey: IDPJHLXXQKYPLD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.42, ALogP 3.44, HBA 7, HBD 1, PSA 86.34, QED 0.44
Compound (SMILES): OCCN(CC#CC(O)(c1ccccc1)c1ccccc1)CCO
InChIKey: HVIWJWHXMPIPAV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.41, ALogP 1.21, HBA 4, HBD 3, PSA 63.93, QED 0.67
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c(=O)c2cc1OCC
InChIKey: SSFMZJBPSKQJNT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.46, ALogP 2.75, HBA 7, HBD 1, PSA 91.78, QED 0.58
Compound (SMILES): Cc1ccccc1CNC(=O)CC1C(=O)NCCN1CC1CCCCC1
InChIKey: LEGCGXUCIWYAKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.5, ALogP 2.38, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1ccc([N+](=O)[O-])s1
InChIKey: ZMTPCUFWBYGUNV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.34, ALogP 1.4, HBA 5, HBD 1, PSA 92.55, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccco1
InChIKey: OKNCHAGRSWNMBF-YFHOEESVSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 247.25, ALogP 1.58, HBA 4, HBD 0, PSA 59.75, QED 0.59
Compound (SMILES): CC(C)N[C@@H](C)Cc1ccc(I)cc1
InChIKey: ISEHJSHTIVKELA-JTQLQIEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.19, ALogP 3.22, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)s1
InChIKey: OBPIKKAFFIRJDT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.46, ALogP 2.5, HBA 6, HBD 1, PSA 63.47, QED 0.78
Compound (SMILES): Cc1nc2ccc(C(=O)O)cc2nc1C
InChIKey: RCACNAWRFYUKLC-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 202.21, ALogP 1.94, HBA 3, HBD 1, PSA 63.08, QED 0.77
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCN(C3CCCCC3)CC2)c2ccccc21
InChIKey: LBGCWESAXHKIEQ-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 399.56, ALogP 3.11, HBA 5, HBD 0, PSA 45.55, QED 0.74
Compound (SMILES): O=C(c1ccccn1)N(Cc1cc2ccccc2nc1O)C1CCCCC1
InChIKey: RQHDNHKUSSLBDQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.45, ALogP 4.31, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)c2cccc(Br)c2)cc1
InChIKey: LFOKEMJJVWMNNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.27, ALogP 3.82, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3ccc(O)cc32)cc1
InChIKey: PUCNEFMSLVFVLV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 254.28, ALogP 3.14, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1N
InChIKey: ZUSQWNRHCGOMKZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.34, ALogP 2.8, HBA 6, HBD 1, PSA 70.78, QED 0.88
Compound (SMILES): CCCCCNC(=O)C(=O)C1C(=O)Nc2ccccc21
InChIKey: IKBWASJRCPPAOC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 274.32, ALogP 1.6, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): Cn1cc(C=O)c2cc(F)ccc21
InChIKey: ZBZJEWSFESAGMQ-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 177.18, ALogP 2.13, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)n3c2cc2sccc23)c(C)c1
InChIKey: TVGWXEGLAXPKPH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.51, ALogP 4.6, HBA 6, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): c1ccc([C@H]2CN3C(=N2)Sc2ccccc23)cc1
InChIKey: YGCWPCVAVSIFLO-GFCCVEGCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.34, ALogP 3.71, HBA 3, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): O=c1c2ccccc2ncn1-c1ccccc1F
InChIKey: UQQDBFGCCOCPAG-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 240.24, ALogP 2.52, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): Cc1nnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: KBPISUHBBZVDCC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 335.35, ALogP -0.77, HBA 10, HBD 1, PSA 116.7, QED 0.67
Compound (SMILES): COc1ccc(CC(=O)N(c2ccccc2)c2nc(C)cs2)cc1
InChIKey: XVTHSJQFUXJVEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.43, ALogP 4.37, HBA 4, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): Nc1ccc(Nc2ccncc2[N+](=O)[O-])cc1
InChIKey: QMHRHIGZPPXSDO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 230.23, ALogP 2.32, HBA 5, HBD 2, PSA 94.08, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccccc2)ccnc1N1CCOCC1
InChIKey: RCUFGWJAQWUYDM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.32, ALogP 2.46, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: JLCLAIDEYAAKAF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.41, ALogP 3, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(S)=Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2C)c1
InChIKey: LMOVQMOCYLFXKH-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 488.71, ALogP 4.73, HBA 5, HBD 1, PSA 38.21, QED 0.33
Compound (SMILES): COCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIKey: OHZWHXGCVLSDJY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.43, ALogP 3.02, HBA 6, HBD 0, PSA 61.19, QED 0.37
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@H]3C(Br)C2Br)cc1
InChIKey: DFSICQVPFWZDFN-BRXGQTHQSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 543.21, ALogP 2.59, HBA 6, HBD 0, PSA 89.98, QED 0.23
Compound (SMILES): Cc1occc1C(=O)NNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: CYPOXBRYLJLRND-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 334.38, ALogP 3.18, HBA 3, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): COc1cccc2c1cc1c(=O)n(CC(=O)NC3CC3)nc(C)n12
InChIKey: JJZDZZFNVKZVCQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.36, ALogP 1.24, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F
InChIKey: MXMVIVWJZGWYJN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.47, ALogP 2.28, HBA 8, HBD 2, PSA 96.97, QED 0.49
Compound (SMILES): O=C(COC(=O)c1cnccn1)Nc1ncc(Cl)cc1Cl
InChIKey: ACLJYFOETHDTJH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.13, ALogP 1.97, HBA 6, HBD 1, PSA 94.07, QED 0.86
Compound (SMILES): CC(C)=C(C#N)c1nc2ccccc2s1
InChIKey: LFRAFAQWIPZCRG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 214.29, ALogP 3.61, HBA 3, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(s2)CN(Cc2ccccc2)C3)cc1.Cl
InChIKey: BZARXOMYIPEIND-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.5, ALogP 4.5, HBA 3, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CCCOC(=O)C1=C(C)OC23OC(N)=C(C#N)C12C(=O)c1ccccc13
InChIKey: XHPDNVGMLNDLMK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.35, ALogP 2, HBA 7, HBD 1, PSA 111.64, QED 0.83
Compound (SMILES): CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2
InChIKey: YFASFXFRZPGABL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.38, ALogP 3.19, HBA 6, HBD 1, PSA 59.93, QED 0.86
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccc(F)cc1
InChIKey: DCUMGOJZUONSPJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.37, ALogP 4.59, HBA 5, HBD 1, PSA 109.62, QED 0.32
Compound (SMILES): CCOC(=O)CC1NCCc2c1[nH]c1ccc(OC)cc21.Cl
InChIKey: NZQUVDBIXKKHIM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.35, ALogP 2.32, HBA 4, HBD 2, PSA 63.35, QED 0.85
Compound (SMILES): COc1ccc(-n2cc3c(c2-c2cccc(Br)c2)c(=O)n(C)c(=O)n3C)cc1OC
InChIKey: YUCDAZMMGBLXRO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.32, ALogP 3.47, HBA 7, HBD 0, PSA 67.39, QED 0.46
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1ccc(Br)cc1
InChIKey: MAKGPAYHRUYZJF-BOPFTXTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.32, ALogP 5.13, HBA 4, HBD 0, PSA 45.49, QED 0.5
Compound (SMILES): CN(CCc1cnn(C)c1)C(=O)C1CCC(=O)N(CC2CCCCC2)C1
InChIKey: GBIHWJIBOYXPIJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.5, ALogP 2.24, HBA 4, HBD 0, PSA 58.44, QED 0.78