lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(C(C)=O)c1ccc(Oc2nc(OC)cc(OC)n2)cc1
InChIKey: LUSIUUQGVINNHC-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.35, ALogP 2.66, HBA 6, HBD 0, PSA 73.78, QED 0.82
Compound (SMILES): CCOC(=O)c1csc(-c2snnc2C)n1
InChIKey: SZAFDYDKFPVNTO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 255.32, ALogP 2.15, HBA 7, HBD 0, PSA 64.97, QED 0.79
Compound (SMILES): CN(C(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)C1CCCCC1
InChIKey: CLBGIRWPLZTYTD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.51, ALogP 3.31, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCOC(=O)N1c2ccccc2C=CC1OCC
InChIKey: GKQLYSROISKDLL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 247.29, ALogP 3.04, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: XDPNCELFGUUGLQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.87, ALogP 1.27, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OCC
InChIKey: FQQSWJTVOBOWCS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccsc1
InChIKey: RJGKMSIQAPIBBF-WUXMJOGZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.22, ALogP 3.18, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1
InChIKey: DBXXNIKINXQFRO-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 305.29, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): CCC(C)(C)NC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)cc1
InChIKey: FFXUQBVUOFXLFY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.51, ALogP 3.77, HBA 4, HBD 1, PSA 65.54, QED 0.75
Compound (SMILES): C=CCc1cc(OC)ccc1OCCN1CC(C)OC(C)C1.O=C(O)C(=O)O
InChIKey: MRDYVWXVLOBCJE-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 305.42, ALogP 2.91, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(OC)c(OC)c2)c1N
InChIKey: KVXIBUMNGLZSAE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 460.88, ALogP 2.43, HBA 9, HBD 3, PSA 142.62, QED 0.46
Compound (SMILES): CCCCC(CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21
InChIKey: GWDHXXKYPGMILC-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 321.43, ALogP 4.25, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIKey: CCLUIZVVCMQXLS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.45, ALogP 2.32, HBA 7, HBD 0, PSA 80.98, QED 0.65
Compound (SMILES): CCC(C)NC(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccccc2Cl)c(=O)c2sccc21
InChIKey: MSBAYHIITMNUGA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 519.07, ALogP 3.67, HBA 7, HBD 2, PSA 102.2, QED 0.36
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: IZTMMFMATQTTNE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.46, ALogP 3.71, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCOCC2)cc1
InChIKey: NIAORXUNESQSAN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.26, ALogP 4.14, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): CCn1cc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)c2ccc(C)nc21
InChIKey: PAFMOJPTSOFGPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.51, ALogP 2.32, HBA 9, HBD 1, PSA 117.22, QED 0.43
Compound (SMILES): Cl.c1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: AGIBBPMEVMTBIY-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 306.37, ALogP 3.21, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): CCS(=O)(=O)N1CCN(C(=O)c2cccnc2)CC1
InChIKey: NWFUAKYTTIZZAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.35, ALogP 0.19, HBA 4, HBD 0, PSA 70.58, QED 0.79
Compound (SMILES): Cc1ccc(C)c(-c2nc3cc(N)ccc3o2)c1
InChIKey: MIEJFZAQVLWYJH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 52.05, QED 0.66
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C)S(=O)(=O)c1cccs1
InChIKey: GEZDSLORTXKAFR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 523.66, ALogP 3.15, HBA 7, HBD 1, PSA 113.09, QED 0.46
Compound (SMILES): O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1F
InChIKey: PWKHNTRDACMFGA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.55, ALogP 5.26, HBA 6, HBD 0, PSA 76.04, QED 0.28
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ncccn2)cc1OC
InChIKey: RKKTVLFNYVBHQK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 3.28, HBA 7, HBD 1, PSA 101.85, QED 0.61
Compound (SMILES): CC(C)=C(NC(=O)c1ccccc1)C(=O)N1CCOCC1
InChIKey: PSKLZOPZDSYZCI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.35, ALogP 1.57, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccccc1/C=C/CN1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIKey: VZZRFQKHVRKRIW-VMPITWQZSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 428.52, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc2nc(SCCOc3ccc(C)cc3)sc2c1
InChIKey: PBQOIEZNXFGGNE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.52, ALogP 5.12, HBA 5, HBD 1, PSA 51.22, QED 0.46
Compound (SMILES): CCOc1ccccc1C(=O)NC(C)c1ccc2c(c1)OCO2
InChIKey: PWMRYVMMSLJBES-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 313.35, ALogP 3.31, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COc1ccc(CCCc2nnc(SCc3nc(O)c4ccccc4n3)n2C)c(C)c1
InChIKey: KEOWVMYIOMVAIP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.55, ALogP 4.25, HBA 8, HBD 1, PSA 85.95, QED 0.41
Compound (SMILES): CCCCCCNC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: KEXFCVDBINFJGS-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 267.33, ALogP 1.09, HBA 4, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: FHTMZNVXGSGVOA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 257.29, ALogP 3.44, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1Cl
InChIKey: AKVGDCSDHQWUBP-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 391.29, ALogP 3.82, HBA 6, HBD 1, PSA 71.75, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: WOOPNLVOMYIUKV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.44, ALogP 1.18, HBA 8, HBD 1, PSA 90.92, QED 0.68
Compound (SMILES): O=C(CCOc1ccccc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIKey: FVELDUSVVRTKNE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 423.93, ALogP 5.35, HBA 5, HBD 0, PSA 55.32, QED 0.4
Compound (SMILES): O=C(NCCCN1CCCCC1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIKey: XNQCNWHHNTUFFF-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 439.61, ALogP 2.76, HBA 7, HBD 1, PSA 79.18, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1
InChIKey: LQUCFCOMUZHSFP-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 315.36, ALogP 1.38, HBA 7, HBD 1, PSA 95.4, QED 0.71
Compound (SMILES): CCOCCCNC(=O)C(NC(=O)c1ccc2c(c1)OCO2)c1ccc(OC)cc1
InChIKey: PNRSNTQVHCPDDE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.46, ALogP 2.44, HBA 6, HBD 2, PSA 95.12, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1-n1c(=S)sc2c(O)nc(SCC(=O)C(C)(C)C)nc21
InChIKey: YTCDQCPIILLKOT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.01, ALogP 5.29, HBA 9, HBD 1, PSA 77.24, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2OC)cc1
InChIKey: DZVRRSULYRHJBB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.5, ALogP 3.27, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(N)cc(N)n1
InChIKey: OBCKCJWGSMABRR-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 305.36, ALogP 1.38, HBA 7, HBD 3, PSA 116.15, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccnc3)s2)c1
InChIKey: PIRWYTXHFGGKEP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.47, ALogP 3.35, HBA 8, HBD 1, PSA 86.23, QED 0.62
Compound (SMILES): COCCCNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O
InChIKey: ONVHBCWKSQTKQR-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 319.36, ALogP 0.62, HBA 5, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1
InChIKey: COGMDTIVRUSFHE-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 312.39, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1Cc1cccc2ccccc12
InChIKey: BGJRFKGVBCKQRQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.29, ALogP 3.3, HBA 4, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): CC(=O)c1sc(C(=O)O)c(-c2ccco2)c1-c1ccco1
InChIKey: BURWBYBJXHFOQS-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 302.31, ALogP 4.17, HBA 5, HBD 1, PSA 80.65, QED 0.73
Compound (SMILES): Cc1ccc([C@@H]2C3COCC=C3C(C#N)=C(N)C2(C#N)C#N)o1
InChIKey: DAPRRNFLTZRANJ-WUJWULDRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.33, ALogP 2.03, HBA 6, HBD 1, PSA 119.76, QED 0.85
Compound (SMILES): COc1ccc(-c2nc3scc(CCNC(=O)c4cccc(Br)c4)n3n2)cc1
InChIKey: POKYXOMKWCQKPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.35, ALogP 4.2, HBA 6, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1OC
InChIKey: POYRVGYLYHLHGQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.55, ALogP 2.69, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): CC(NC(=O)CN1CCCC1)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: FAMZESDZYDTCRV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.45, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)Nc2nccs2)cc1
InChIKey: XXHYVCJVOSWFIG-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 288.42, ALogP 4.08, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nnnn1-c1ccccc1
InChIKey: WFIAPJJEGLJNHE-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 337.37, ALogP 1.52, HBA 9, HBD 0, PSA 91.38, QED 0.52
Compound (SMILES): CC(C)CN=C(S)NNC(=O)c1csc2c1CCCC2
InChIKey: LBJRXNDBKPLOGZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.48, ALogP 2.8, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): COc1ccccc1NC(=O)Cc1csc(NC(=O)c2ccccc2)n1
InChIKey: FRAHHFOXKSWDFS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.43, ALogP 3.59, HBA 5, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): COCC1CCCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)C1
InChIKey: NVMPVTIJKIMWNE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.5, ALogP 4.5, HBA 4, HBD 0, PSA 55.57, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3[nH]c(C)cc(=O)c3c2)cc1
InChIKey: BOCVZLBIIUTONG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.34, ALogP 3.4, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): CCC/C(C#Cc1ccc(N(C)C)cc1)=C1/c2ccccc2C(=O)N1c1ccccc1
InChIKey: DMKGOZCXOMRSAJ-HPNDGRJYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.53, ALogP 5.98, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): Oc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: YECYAUDYCWFTQA-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.39, ALogP 4.22, HBA 6, HBD 2, PSA 68.02, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: HZOXIFJYTCXYET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.3, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCc3ccccc32)c(C)c1
InChIKey: GNGNIJOTWKGGJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.41, ALogP 3.36, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cccnc3)CC2)c1
InChIKey: OMGRGGHGTJJKQQ-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 297.36, ALogP 2.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): O=C(NC1CCCCC1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: OWRYMDCMSFUHCW-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 416.52, ALogP 3.39, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cn1
InChIKey: WDHXJJDMPBYSPB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.58, ALogP 3.51, HBA 6, HBD 1, PSA 91.84, QED 0.71
Compound (SMILES): Brc1ccc(-c2ncc(-c3ccccc3)cn2)cc1
InChIKey: UVFIXGWTZRLWMV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.18, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc2ccccc2nc1Cl
InChIKey: KYQGTGJCHYDWLF-XYOKQWHBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.72, ALogP 3.36, HBA 4, HBD 0, PSA 62.98, QED 0.38
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)N3CCCC3)ccc2N2CCCC12
InChIKey: IYVFCMDIFLDALO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.4, ALogP 1.39, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1
InChIKey: OVQYKMPGGSKZPK-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 9515 nM (pChEMBL 5.019999980926514)
Descriptors: MW 394.5, ALogP 5.43, HBA 4, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): COc1ccc(-n2ncc3c(N4CCC(C(N)=O)CC4)ncnc32)cc1
InChIKey: YWFYZVSYSGCWRK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.4, ALogP 1.53, HBA 7, HBD 1, PSA 99.16, QED 0.76
Compound (SMILES): CN(Cc1ccccc1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIKey: LBWJQBABGKRHDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.33, ALogP 1.85, HBA 5, HBD 0, PSA 100.83, QED 0.46
Compound (SMILES): Cc1cc(C)c(NC2=NCC(=O)N2C2CCCCC2)c(C)c1
InChIKey: RELJWXRMRSZCTN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.42, ALogP 3.55, HBA 3, HBD 1, PSA 44.7, QED 0.91
Compound (SMILES): COc1ccc2nc(N=C(S)N(C)C)sc2c1
InChIKey: NRJLSHZZYRBGGG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 267.38, ALogP 2.78, HBA 4, HBD 1, PSA 37.72, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CCC(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)CC2)cc1
InChIKey: DWUJVSJNWCYYGP-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 447.54, ALogP 3.2, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): Cc1sc(NC(=O)c2ccc(OCC(C)C)cc2)c(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIKey: CQZCNHVQQDRZCO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.41, ALogP 6.42, HBA 4, HBD 2, PSA 81.42, QED 0.41
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIKey: MOVXAFKSRWGBBY-OUKQBFOZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.46, ALogP 2.35, HBA 4, HBD 1, PSA 83.55, QED 0.85
Compound (SMILES): Cc1cc(C)cc(OC(C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1
InChIKey: IKQKHOFOUCKRNA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.55, ALogP 3.92, HBA 6, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: UVYLHRRSINMFOR-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 298.39, ALogP 3.39, HBA 3, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): CC(C(=O)N1CC2(C)CC1CC(C)(C)C2)N1C(=O)c2ccccc2C1=O
InChIKey: OGZOBWSIOJQSQK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.45, ALogP 3.1, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CC(=O)c1cc(C)ccc1OC(=O)c1ccco1
InChIKey: BUYMJBCPOLJZNN-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 244.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): Cl.c1ccc(OCCN2C3=NCCN3c3ccccc32)cc1
InChIKey: JRVULOPTBZSMIH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.34, ALogP 2.76, HBA 4, HBD 0, PSA 28.07, QED 0.86
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(Cc3ccc4c(c3)OCO4)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: ZQEMALXWGJXKBS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 485.49, ALogP 4.25, HBA 8, HBD 0, PSA 95.28, QED 0.44
Compound (SMILES): CCOC(=O)CCc1nc2ccccc2[nH]1
InChIKey: JPJXAIMBLLYVCO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 2.06, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1csc(Nc2ccc(Cl)cc2)n1
InChIKey: YFMDICSBNKOPAE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.72, ALogP 3.85, HBA 3, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Nc1nc(NC(=O)c2ccco2)nn1-c1ccccc1
InChIKey: RGYKBCNAIBCCGK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.26, ALogP 1.69, HBA 6, HBD 2, PSA 98.97, QED 0.75
Compound (SMILES): N=C1NCCC(C2NC(=O)/C(=C\NC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC(=O)C(CO)NC(=O)C(N)CNC2=O)N1.O=S(=O)(O)O
InChIKey: AJQVUIHGEOLMDY-NSPIFIKESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 668.72, ALogP -8.03, HBA 12, HBD 15, PSA 375.92, QED 0.1
Compound (SMILES): CCCc1cc(O)nc(SCc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1
InChIKey: UCUSKZJEPGFMAZ-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 345.38, ALogP 3.21, HBA 7, HBD 2, PSA 117.83, QED 0.3
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccnc1)c1ccccc1
InChIKey: CASFAWHMFGSPEU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.43, ALogP 2.95, HBA 6, HBD 1, PSA 88.32, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIKey: XDYBDQPXSIALAZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.49, ALogP 3.1, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: SQJMZWXVMZPGPJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.46, ALogP 0.66, HBA 9, HBD 2, PSA 120.02, QED 0.59
Compound (SMILES): Cc1cc(C)nc(Nc2ccc(Cl)cc2C)n1.Cl
InChIKey: HJYWPZFTSBPHNO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.73, ALogP 3.8, HBA 3, HBD 1, PSA 37.81, QED 0.88