lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(CC(=O)N4c5ccccc5CC4C)cnc32)cc1
InChIKey: UFSDCKVBQDVGQL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.45, ALogP 2.57, HBA 7, HBD 0, PSA 82.25, QED 0.51
Compound (SMILES): CCOc1ccc2[nH]c3c(NCC(C)C)ncnc3c2c1
InChIKey: XTLQODYRAZEBCC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 284.36, ALogP 3.58, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)Cn2cc3c(n2)CCCCC3)c1
InChIKey: RDRUTHSXNHMOHB-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 313.4, ALogP 2.48, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)cc1
InChIKey: VPZLCOQZBYSLEN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 488.54, ALogP 3.44, HBA 6, HBD 2, PSA 121.61, QED 0.45
Compound (SMILES): Cc1cc(C)n2cc(CSc3nnnn3-c3ccc(Cl)cc3)nc2n1
InChIKey: RKQHDFLTZSAQMT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.86, ALogP 3.27, HBA 8, HBD 0, PSA 73.79, QED 0.51
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccco2)C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: JUSGCLJUAKHMBR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 491.95, ALogP 2.57, HBA 6, HBD 2, PSA 117.95, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(O)n2c(n1)nc1ccccc12
InChIKey: UWWFQNNJEDPSJW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 241.29, ALogP 2.89, HBA 4, HBD 1, PSA 50.42, QED 0.66
Compound (SMILES): CCOC(=O)C(C(=O)OCC)N(C#N)c1nc(OC)nc(N(C)C)n1
InChIKey: IVTAHTNUNZEDPX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.35, ALogP -0.27, HBA 11, HBD 0, PSA 130.77, QED 0.26
Compound (SMILES): O=C(OCC(=O)N(C1CCCCC1)C1CCCCC1)c1ccccc1O
InChIKey: LCLKPVNQNSQFRE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.47, ALogP 4.04, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CCCC(c1nnnn1CCC(C)C)N1CCC(C(N)=O)CC1.Cl
InChIKey: NRMSJYPFIPMIFU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.46, ALogP 1.76, HBA 6, HBD 1, PSA 89.93, QED 0.79
Compound (SMILES): Cc1cccc(CN2CCCC(C(=O)N3CCc4ccccc4C3)C2)c1.O=C(O)C(=O)O
InChIKey: JUPADQHAEDRAOO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.49, ALogP 3.79, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: UKDKHUHIRUKHFQ-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 433.51, ALogP 1.81, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): CCc1cc2c(NCc3ccccc3)nc(C)nc2s1.Cl
InChIKey: JTHDDXPZNHLKKK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.4, ALogP 4.17, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CCn1cnc2cc(NCc3ccccc3Cl)ccc21
InChIKey: DSHDKTGBGWHISF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.78, ALogP 4.32, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccco2)cc1OC
InChIKey: AOTRXDOOVLNLAD-SOFGYWHQSA-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 375.41, ALogP 1.65, HBA 6, HBD 3, PSA 101.83, QED 0.41
Compound (SMILES): Cc1ccc(NC2=Nc3ccccc3CC2)cc1
InChIKey: DSRZSUVDGCYFCT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.32, ALogP 4.08, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1ccc(O)cc1
InChIKey: LHBHESWJRRHZGU-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 292.34, ALogP 3.22, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCOc1ccc(OC)cc1
InChIKey: LRGKZLHHGLZLFJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 373.41, ALogP 2.07, HBA 6, HBD 2, PSA 94.09, QED 0.65
Compound (SMILES): O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DFOXOYMLWKTYCG-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 387.42, ALogP 1.22, HBA 8, HBD 0, PSA 101.58, QED 0.44
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIKey: HAQFQRXFUKCAFR-CXUHLZMHSA-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 426.43, ALogP 2.38, HBA 7, HBD 1, PSA 103.4, QED 0.54
Compound (SMILES): CCN(CCn1cccn1)C(=O)c1cc(COc2cc(C)ccc2C)on1
InChIKey: QKFZNHNKJIXMJU-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 368.44, ALogP 3.23, HBA 6, HBD 0, PSA 73.39, QED 0.61
Compound (SMILES): Cc1cccc2nc(CSc3nnnn3-c3ccccc3)cn12
InChIKey: QKLYIIRKSZCXCM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.4, ALogP 2.91, HBA 7, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(=O)N(C(COCc3ccccc3)Cc3ccccc3)CC2)cc1
InChIKey: JGUVGMYQPKTHNE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.67, ALogP 5.49, HBA 3, HBD 0, PSA 49.85, QED 0.41
Compound (SMILES): COc1cccc(C(=O)N(CN2CCCC2=O)c2ccccc2OC)c1
InChIKey: HVIGXIHYDXAKMF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.41, ALogP 2.93, HBA 4, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): O=C(CN(C(=O)c1ccc(Cl)cc1)C1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: XRBXAMRZIUEYNE-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 450.32, ALogP 5.32, HBA 4, HBD 1, PSA 92.55, QED 0.48
Compound (SMILES): c1ccc(Cn2nnnc2C(c2cccs2)N2CCSCC2)cc1
InChIKey: ISQNQSRGAXUFGW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.51, ALogP 2.92, HBA 7, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)CC(NCCN(C)C)C(=O)O
InChIKey: JUHRKQCWPGLEAC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 0.63, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): CC(NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1)c1ccccc1
InChIKey: JURXDQRYEGNLBW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 425.51, ALogP 2.82, HBA 5, HBD 2, PSA 97.39, QED 0.55
Compound (SMILES): COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1
InChIKey: FVUAYHOAIMYHJW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.41, ALogP 2.83, HBA 8, HBD 2, PSA 124.17, QED 0.47
Compound (SMILES): CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccc(Br)cc2)c1=O
InChIKey: WNTVLKMCJUJUQS-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 433.69, ALogP 3.67, HBA 5, HBD 0, PSA 61.07, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1nc(-c2ccccn2)cs1
InChIKey: SINMVFAMZSEKIJ-VOTSOKGWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.34, ALogP 3.45, HBA 5, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): COC(=O)CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1
InChIKey: AYYXLEJHDDIVBQ-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 383.49, ALogP 3.65, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): COc1ccccc1CN1CCSCC1
InChIKey: ATECPGXLDJEATA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.34, ALogP 2.24, HBA 3, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1
InChIKey: BHVNUZJZWOSFIZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.58, ALogP 2.43, HBA 7, HBD 0, PSA 89.34, QED 0.43
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1
InChIKey: BQNJPPDEVRRACC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.02, ALogP 6.5, HBA 7, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): CC(C)COP(=O)(OCC(C)C)C(Nc1ccccc1)c1ccc(F)cc1
InChIKey: UVUMVPUPXCSFJN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.44, ALogP 6.47, HBA 4, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): COCc1ccc(C(=O)N2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)o1
InChIKey: BYEPWKQDLKHLCP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.47, ALogP 3.51, HBA 4, HBD 1, PSA 71.78, QED 0.73
Compound (SMILES): CCN(c1ccccc1)c1nc(=O)c2cccnc2s1
InChIKey: FCHZHKZZZGGPQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.36, ALogP 3.21, HBA 5, HBD 0, PSA 46.09, QED 0.74
Compound (SMILES): C=CCNc1nc(-c2c(C)nc3ncccn23)cs1
InChIKey: KNECZGISGIKJMY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.35, ALogP 2.76, HBA 6, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)C1
InChIKey: ZGDQCHLCNCRDEH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 1.72, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1CCc1ccccc1
InChIKey: GPUQKJNOZPTIGX-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 461.59, ALogP 4.19, HBA 7, HBD 1, PSA 73.97, QED 0.36
Compound (SMILES): C=CCNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIKey: AQCPBCOFNSIREQ-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 328.39, ALogP 3.97, HBA 4, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): N#Cc1ccc(COC(=O)c2ccc3c(O)nc(CN4CCOCC4)nc3c2)cc1
InChIKey: PNFTWGKPPWZICS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.43, ALogP 2.4, HBA 8, HBD 1, PSA 108.57, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CC(C(=O)O)c2ccccc2)cc1
InChIKey: MHIAXAKUTDIPMV-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 283.33, ALogP 3.19, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CCOc1ccc2c(c1)ncn2Cc1ccccc1
InChIKey: YZDNACDUHBTHRW-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 252.32, ALogP 3.48, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1.[Cl-]
InChIKey: XRUIKEGAGFXIJC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 453.95, ALogP 4.94, HBA 4, HBD 1, PSA 50.8, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: WSVANNQQFGEGKX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.49, ALogP 2.66, HBA 6, HBD 1, PSA 101.62, QED 0.84
Compound (SMILES): CC(=O)N1CCN=C1SCc1c(F)cccc1Cl
InChIKey: VVIMEFLLBGIASD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.76, ALogP 2.93, HBA 3, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CC(C)(C)NC(=O)C(OC(=O)c1cccs1)c1ccccc1
InChIKey: IFKTXYXEZROGGK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.41, ALogP 3.56, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccc(OC)cc2)CS4)C1
InChIKey: JMUWVQXMUNHEQY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.55, ALogP 3.34, HBA 9, HBD 0, PSA 86.02, QED 0.56
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VFFGQBVJIVFZLI-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 393.9, ALogP 5.61, HBA 3, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccccc1)N1CCC(C(N)=O)CC1
InChIKey: JILSNLMJGBOHKY-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 342.45, ALogP 1.62, HBA 6, HBD 1, PSA 89.93, QED 0.86
Compound (SMILES): COCCCN(C(=O)CC1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: FAMCSBNRUKKMLO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.51, ALogP 1.84, HBA 8, HBD 2, PSA 136.72, QED 0.35
Compound (SMILES): COc1cc(CCC(=O)Oc2ccc(C(C)=O)cc2)cc(OC)c1OC
InChIKey: PUWBWUPUJRWIOC-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 358.39, ALogP 3.45, HBA 6, HBD 0, PSA 71.06, QED 0.41
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCN(C(=O)c5cccs5)CC4)nc32)c1
InChIKey: NWHMWTLJLZVFNZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.55, ALogP 3.67, HBA 8, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1
InChIKey: IOUHFBVSLABJBZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.38, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(C)c(C)c(C)n1
InChIKey: RCKDEBFNVWUISE-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 376.44, ALogP 3.44, HBA 7, HBD 1, PSA 107.25, QED 0.36
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: OMSYSYUXLMXYKQ-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 304.8, ALogP 3.8, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccn2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GGTZZHXLWIJQOL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 489.61, ALogP 2.72, HBA 9, HBD 0, PSA 97.11, QED 0.39
Compound (SMILES): O=C(NC1CCc2ccccc21)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: SPGHGNRTCMAGBC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.54, ALogP 1.87, HBA 7, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: CYOANWHNXWSEMQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 365.48, ALogP 2.59, HBA 5, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): CSc1ccc(-c2ccco2)nn1
InChIKey: JZRBFNZPQHOTKA-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 192.24, ALogP 2.46, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc(Br)c(C(=O)c2ccccc2)c1
InChIKey: KLWIIXQZZFHONA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.29, ALogP 4.95, HBA 4, HBD 1, PSA 64.63, QED 0.55
Compound (SMILES): COc1cccc2cc(C(=O)N3CCc4ccccc4C3)c(=O)oc12
InChIKey: ZDBUVJCEABEMPG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.36, ALogP 3, HBA 4, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): CCOc1ccc(NCC2CCOC(C)(C)C2)cc1
InChIKey: QGTKEDSQUDRCEG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.38, ALogP 3.7, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCCCC1c1cccnc1
InChIKey: FWKSYTIVDOSDDV-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 451.45, ALogP 5.18, HBA 5, HBD 0, PSA 63.39, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2nnc(O)c3ccccc23)ccc1C
InChIKey: VTSGHXJLGAHROX-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 428.51, ALogP 2.86, HBA 6, HBD 2, PSA 112.49, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CNC2CCCCC2)CCCC1.Cl
InChIKey: RFIPFVKOWAUGOJ-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 340.51, ALogP 4.11, HBA 3, HBD 2, PSA 37.19, QED 0.86
Compound (SMILES): O=C(CCn1c(=S)oc2ccccc21)Nc1cccc(O)c1
InChIKey: SUNNMCQTMZRKQQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 3.7, HBA 5, HBD 2, PSA 67.4, QED 0.72
Compound (SMILES): Cc1sc2nc(CN3CCCC3)nc(Cl)c2c1C
InChIKey: OQXIHVZAXNRASY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.81, ALogP 3.56, HBA 4, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CCCCNC(=O)CC1Nc2ccccc2NC1=O
InChIKey: AJEYFQDENHESEJ-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 261.32, ALogP 1.73, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccc2)CC1
InChIKey: GDLXTZXKAXNUJM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 470.55, ALogP 1.73, HBA 7, HBD 0, PSA 96.07, QED 0.56
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1Cl
InChIKey: FSVCENMCHWGXLL-ZHACJKMWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.77, ALogP 5.03, HBA 1, HBD 1, PSA 32.86, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCC(Cc4ccccc4)CC3)cc2)cc1
InChIKey: KGHFWCMCDKEYQB-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 519.71, ALogP 4.55, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)C2=NNC(=O)CC2)C1
InChIKey: VIAXVZJBVBAZHC-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 383.43, ALogP 2.41, HBA 5, HBD 2, PSA 88.38, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(-c2ccc(O)nn2)o1)N1CCN(c2ccccc2)CC1
InChIKey: LEXBJGQQDVHBOU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 1.95, HBA 7, HBD 1, PSA 99.77, QED 0.73
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccc3[nH]c(O)nc3c2)c(=O)n(-c2ccccc2)n1C
InChIKey: YYDLGCSTVWTBPV-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 399.43, ALogP 1.87, HBA 7, HBD 3, PSA 122.01, QED 0.48
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1
InChIKey: USBRUGCLSLFLRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.52, ALogP 4.32, HBA 6, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cccc(F)c1
InChIKey: HAIPZRHDHJTYCR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.51, ALogP 3.98, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): CCCCCCc1cc2cc(C(=O)NC)c(=N)oc2cc1O
InChIKey: HLRQXOWVEJTJPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.37, ALogP 3.1, HBA 4, HBD 3, PSA 86.32, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(Cc3ccccn3)CC2)cc1
InChIKey: BPTJUABUCJPWAY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.39, ALogP 3.54, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)n1
InChIKey: YMOWPHLHCXDIKN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.65, ALogP 4.37, HBA 10, HBD 1, PSA 98.48, QED 0.29
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)C3CC(=O)N(c4ccc(OC)cc4)C3)s2)cc1
InChIKey: BFZXFPMQTWJWCY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.51, ALogP 3.14, HBA 7, HBD 1, PSA 93.65, QED 0.61
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: QQFNRTCAVWEORF-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 372.4, ALogP 0.22, HBA 7, HBD 1, PSA 111.24, QED 0.58
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccccc2)=C(O)C(=O)N1c1ccccc1
InChIKey: FELVFPOIGITSMT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.39, ALogP 3.91, HBA 6, HBD 1, PSA 91.56, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(C)nc2ccc(N)cc2c1=O
InChIKey: FKCVALYNIHGNRH-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 322.37, ALogP 2.23, HBA 5, HBD 2, PSA 90.01, QED 0.72
Compound (SMILES): CCC(C(=O)OCC(=O)N1C(C)CCCC1C)c1ccccc1
InChIKey: HSFSMAMJZRQHBZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.43, ALogP 3.51, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1C
InChIKey: QCOBGGCELQZVBO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.55, ALogP 2.69, HBA 7, HBD 0, PSA 89.29, QED 0.54
Compound (SMILES): Cc1cc(-c2nnc(SCCC(=O)Nc3ccccc3)o2)no1
InChIKey: FPBUJWXKGGABRH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.37, ALogP 3.15, HBA 7, HBD 1, PSA 94.05, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1
InChIKey: CSRGLZZLWQSAMZ-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 444.94, ALogP 2.71, HBA 6, HBD 0, PSA 75.51, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: CWVRJTMFETXNAD-VQWGVLBKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): O=C(CC1NC(=O)NC1=O)Nc1cccc2ccccc12
InChIKey: TYLHRPBDFWODNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.29, ALogP 1.38, HBA 3, HBD 3, PSA 87.3, QED 0.74