lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)C(O[C@H]2OC(C(=O)O)[C@@H](O[C@H]3O[C@@H](C(=O)O)C(O)C(O)C3O)C(O)C2O)CC[C@]2(C)C1CC[C@]1(C)C3CC[C@]4(C)CC[C@](C)(C(=O)O)C[C@H]4C3=CC(=O)C12
InChIKey: XIERBHJSURBWRC-LNWQKCRZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 808.92, ALogP 1.86, HBA 13, HBD 8, PSA 267.04, QED 0.17
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccco2)S1
InChIKey: TVFJJLYNFOQVCF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.31, ALogP 1.45, HBA 5, HBD 1, PSA 74.91, QED 0.84
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnn(-c4ccc(C)cc4)c3)C2=O)cc1
InChIKey: RDHJDHXLBBQNDF-ODLFYWEKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.41, ALogP 3.16, HBA 5, HBD 1, PSA 84.3, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: UVIFVTUCLYJQDF-FVFAMLIJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 548.71, ALogP 7.31, HBA 3, HBD 2, PSA 75.27, QED 0.21
Compound (SMILES): c1cc(-c2noc(CCC3CCCC3)n2)ccn1
InChIKey: BSCJAMRKMQGARO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.31, ALogP 3.25, HBA 4, HBD 0, PSA 51.81, QED 0.83
Compound (SMILES): CSc1nc(C)c(C(=O)Nc2ccccc2)c(C)c1C#N
InChIKey: KJJDYOHIROOAMK-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 297.38, ALogP 3.54, HBA 4, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c2c(=O)n(C)c2ccccc32)c(OC)c1OC
InChIKey: CNMMWSVGZBGGLV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 3.01, HBA 7, HBD 0, PSA 75.99, QED 0.63
Compound (SMILES): Cc1cccc(NC(S)=NCCc2ccccn2)c1
InChIKey: BYYMNCLQXIVWNA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 271.39, ALogP 3.33, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CC(C)CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YHJMTTQUCRONHB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 339.42, ALogP 0.06, HBA 8, HBD 1, PSA 104.91, QED 0.75
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCCN(c3nn4cc(-c5ccc(OC)cc5)nc4s3)C2)cc1
InChIKey: MUBCGQHSZTVLDU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.62, ALogP 4.4, HBA 8, HBD 1, PSA 80.99, QED 0.39
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N(CCCCl)C1=O
InChIKey: MQERXXWLFLZNSD-OWBHPGMISA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.87, ALogP 3.12, HBA 7, HBD 1, PSA 122.09, QED 0.2
Compound (SMILES): COC(=O)c1ccccc1N=C(S)NC(NC(=O)COc1ccccc1)C(Cl)(Cl)Cl
InChIKey: RBQHYBSCVAKXHE-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 490.8, ALogP 3.87, HBA 5, HBD 3, PSA 89.02, QED 0.14
Compound (SMILES): O=Nc1c(O)c2ccccc2c2ccccc12
InChIKey: HMJPSXRANHDJOF-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 223.23, ALogP 4.1, HBA 3, HBD 1, PSA 49.66, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(C(=O)CNc1nc(C)cs1)c(C)n2C.I
InChIKey: BQNUFJICYGYJBN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.43, ALogP 3.56, HBA 6, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): COc1ccc2c(c1)c(=O)c(Br)c(C)n2Cc1ccccc1
InChIKey: RHADBTTXJSAXKF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 358.24, ALogP 4.13, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIKey: DZGSAPOPSIYBJI-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.44, ALogP 3.11, HBA 7, HBD 1, PSA 85.3, QED 0.73
Compound (SMILES): C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C
InChIKey: XMLQMAOHZGXAPK-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 302.33, ALogP 2.83, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIKey: HMBPPWBIPQSKLM-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54684 nM (pChEMBL 4.26200008392334)
Descriptors: MW 408.44, ALogP 0.99, HBA 10, HBD 2, PSA 135.65, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)n2cnc(C)c2)cc1
InChIKey: JHDOGRIXTMLCNY-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 279.32, ALogP 1.39, HBA 5, HBD 1, PSA 81.06, QED 0.92
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(C(=O)O)cc1OC
InChIKey: IKNGQRLZJPHVHO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.45, ALogP 3.3, HBA 6, HBD 2, PSA 122.24, QED 0.6
Compound (SMILES): CCC(=O)Nc1c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc2n1C(C)c1ccccc1
InChIKey: JZEMMKFRHGNPBJ-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 498.61, ALogP 5.68, HBA 6, HBD 1, PSA 93.95, QED 0.32
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2ccccn2)n1
InChIKey: AEWGUCSORXEJIR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 268.28, ALogP 2.51, HBA 6, HBD 0, PSA 73.93, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: LFESNRVWSUTKNI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.82, ALogP 3.71, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)c1cccc2c1OCCO2
InChIKey: HKBHHJVPYDLBNY-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 412.43, ALogP 2.18, HBA 10, HBD 0, PSA 97.59, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIKey: DKBYBFAOCSSOEH-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 433.53, ALogP 1.95, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: KUXBUVMJJWDAEU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.29, ALogP 2.98, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CCN(CC)CCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIKey: BQWFNWVMSBKVRK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.61, ALogP 4.1, HBA 8, HBD 1, PSA 68.1, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cnccc1Nc1ccc(F)cc1
InChIKey: PREAJFLGPFZDCQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.2, ALogP 2.87, HBA 4, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N
InChIKey: GUCGESLUKBUHEX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 348.45, ALogP 2.9, HBA 7, HBD 1, PSA 87.9, QED 0.81
Compound (SMILES): COc1ccc(CSc2nc[nH]n2)cc1[N+](=O)[O-]
InChIKey: OSMQWVXTIPRLQU-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 266.28, ALogP 2.01, HBA 6, HBD 1, PSA 93.94, QED 0.51
Compound (SMILES): CCOc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O
InChIKey: JVDWLYDRTZWTLM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.53, ALogP 3.61, HBA 8, HBD 0, PSA 94.5, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: XQNYUPVJODSNBW-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): COc1ccccc1OCCNC(=O)c1cccs1
InChIKey: PGUMAUNUUJADFL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.35, ALogP 2.57, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CCc1ccccc1N(CC(=O)OC)S(C)(=O)=O
InChIKey: CIJCADJRFKGSFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.34, ALogP 1.19, HBA 4, HBD 0, PSA 63.68, QED 0.75
Compound (SMILES): O=C=Nc1ccc(Cl)c(Cl)c1
InChIKey: MFUVCHZWGSJKEQ-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 188.01, ALogP 2.96, HBA 2, HBD 0, PSA 29.43, QED 0.49
Compound (SMILES): CC(=O)Nc1ccccc1/C=C/c1ccc2c(C)ccc(O)c2n1
InChIKey: UDPDZUOFMXSVGK-CMDGGOBGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.38, ALogP 4.38, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)CSc1nccn1C
InChIKey: ZPCMIXZGXOLGEH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.33, ALogP 2.4, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CC1CCCN(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])C1
InChIKey: NUIZDECRIGAJHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 3.81, HBA 6, HBD 1, PSA 93.94, QED 0.64
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCCO2
InChIKey: GIQLGOPORLZYBL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.64, ALogP 5.52, HBA 5, HBD 1, PSA 67.87, QED 0.45
Compound (SMILES): Cc1cc(C)nc(Nc2ncc(O)n2-c2ccc(C)c(Cl)c2)n1
InChIKey: OXJCWLLYGNSLBU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.79, ALogP 3.69, HBA 6, HBD 2, PSA 75.86, QED 0.77
Compound (SMILES): COc1cc(C(=S)N2CCCC2)cc(OC)c1O
InChIKey: GFDYLKPRANHQGO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.35, ALogP 2.18, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): COC(=O)c1ccc(COC(=O)CNC(=O)c2ccco2)cc1
InChIKey: VABMKNKYEZHAPP-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 317.3, ALogP 1.54, HBA 6, HBD 1, PSA 94.84, QED 0.81
Compound (SMILES): CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C
InChIKey: QLBISPJNSJUCIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.65, HBA 7, HBD 1, PSA 95.74, QED 0.67
Compound (SMILES): Cc1cc(C)n2c(SCc3ccc(Br)cc3)nnc2n1
InChIKey: VJNDBHMXHCQCBZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.26, ALogP 3.8, HBA 5, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1
InChIKey: BRVNFKRJKTZECL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.48, ALogP 3.65, HBA 8, HBD 0, PSA 78.49, QED 0.41
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2=O)cc1
InChIKey: FHAGBFGNLKIZOC-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.53, ALogP 2.47, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: GHPPFLCBLQBVTN-RZBJZMOUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 541.65, ALogP 3.28, HBA 6, HBD 1, PSA 92.08, QED 0.46
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2c(O)nc3ccccc3c2s1
InChIKey: WYHQVGUULLBUKN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.46, ALogP 2.61, HBA 6, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): C[Si](C)(C)n1ccnc1
InChIKey: YKFRUJSEPGHZFJ-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 140.26
Compound (SMILES): O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccc(Br)cc1
InChIKey: FHZUXRNYSWADLO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 558.33, ALogP 4.46, HBA 7, HBD 1, PSA 107.48, QED 0.45
Compound (SMILES): COc1ccc(CC2(C)OC(c3ccc(C)c([N+](=O)[O-])c3)=NN2C(C)=O)cc1
InChIKey: LAOLHNJKEZIXNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.4, ALogP 3.41, HBA 6, HBD 0, PSA 94.27, QED 0.58
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(N)n1
InChIKey: RROKIMRDEZUQOY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.41, ALogP 3.41, HBA 6, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): c1cnc2c(OCc3nc4ccccc4[nH]3)cccc2c1
InChIKey: ZDSIGETWGZSWBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.31, ALogP 3.69, HBA 3, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)o1
InChIKey: PXARBOYBUDCCSQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.37, ALogP 4.07, HBA 6, HBD 2, PSA 123.71, QED 0.48
Compound (SMILES): COc1cccc(NC(=S)N2CCc3cc(OC)c(OC)cc3C2COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: KXAAKZUNTMWGPU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.65, ALogP 5.5, HBA 7, HBD 1, PSA 82.4, QED 0.24
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2nsnc12)NCCc1ccccc1
InChIKey: BNSZCTRJINCHBA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.49, ALogP 1.72, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2cccnc2)c(C(=O)OC)c1C
InChIKey: JCVYDCOUFAAQSM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.45, ALogP 2.97, HBA 6, HBD 1, PSA 88.6, QED 0.78
Compound (SMILES): C=C1CSc2nc(=O)c3c(C)c(C)sc3n21
InChIKey: DUXQRPRRXZRSHZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 250.35, ALogP 2.65, HBA 5, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): Cc1c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: IBTSSFAWFOJQQJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 494.55, ALogP 3.46, HBA 6, HBD 1, PSA 93.41, QED 0.43
Compound (SMILES): CCc1cc(C(c2ccccn2)N2CCN(C)CC2)c(NC(=O)c2ccccc2)s1
InChIKey: IIYDJCWOXXIPMK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.58, ALogP 4.29, HBA 5, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12.O=C(O)CCC(=O)O
InChIKey: WKXJTOAURXDJHE-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.46, ALogP 4.02, HBA 4, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): CCc1ccc(CCN2CCCCC2)nc1
InChIKey: RUGIKZBYEUXNID-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 218.34, ALogP 2.67, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21
InChIKey: GCWCOOOHUNHQFD-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  5090 nM (pChEMBL 5.293000221252441)
Descriptors: MW 274.3, ALogP 1.95, HBA 4, HBD 2, PSA 78.76, QED 0.78
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1C
InChIKey: ISRDOTRRUXXYDX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 419.46, ALogP 3.71, HBA 6, HBD 0, PSA 66.88, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: GGXCXLFUDAFLPL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 443.89, ALogP 3.03, HBA 6, HBD 3, PSA 97.92, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1
InChIKey: SBCKMOXRURGLGK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.15, ALogP 3.54, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): Cc1nc(-c2ccccc2)nc2sc(C(=O)c3ccc(F)cc3)c(N)c12
InChIKey: ZJUMQHPHVQSQIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.42, ALogP 4.62, HBA 5, HBD 1, PSA 68.87, QED 0.54
Compound (SMILES): COc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1
InChIKey: WWDBTXPVMQNSKJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 328.39, ALogP 0.32, HBA 5, HBD 0, PSA 76.15, QED 0.78
Compound (SMILES): Cc1ccc(N2CCOCC2)c2c1C(=O)c1ccccc1C2=O
InChIKey: CFDWVLUCOSBPRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.35, ALogP 2.61, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: VFSYJUUTWVSCJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.34, ALogP 4.03, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): COc1ccc(-n2cnc3cc(NS(=O)(=O)c4ccc(C)cc4)ccc32)cc1
InChIKey: VNPZELIQHSJNSP-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 393.47, ALogP 4.14, HBA 5, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): CC(C)C(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIKey: BPOVXPPWINEUBC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.52, ALogP 4.15, HBA 5, HBD 1, PSA 90.27, QED 0.59
Compound (SMILES): CN(C)Cc1cc(O)c(CN(C)C)cc1O
InChIKey: QAPHUXJGSNSWPK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 224.3, ALogP 1.22, HBA 4, HBD 2, PSA 46.94, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)/C=C\C(=O)O
InChIKey: HGLMERMZXFKZOL-SREVYHEPSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 17410.92 nM (pChEMBL 4.760000228881836)
Descriptors: MW 221.21, ALogP 1.27, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): CCOC(=O)C1C(=O)N(C(=O)c2ccc(OC)cc2)CC1c1ccccc1
InChIKey: VOXWPPFAFMCDST-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 367.4, ALogP 2.64, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): CCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIKey: URHWTNDSYYXVEK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.48, ALogP 4.32, HBA 5, HBD 2, PSA 91.34, QED 0.48
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C(=O)NC4CCCCC4)cc3)nc3cccnc32)cc1
InChIKey: UKDJFCKBKKSEQR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 486.64, ALogP 5.84, HBA 6, HBD 1, PSA 69.04, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2nc(O)c3c4c(sc3n2)CCCC4)CC1
InChIKey: ZIEJNJDOGXYEOF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 2.55, HBA 9, HBD 1, PSA 105.09, QED 0.58
Compound (SMILES): COc1cccc(C(=O)NCCC2=CCCCC2)c1
InChIKey: GMNVFEWSZLMHGA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 259.35, ALogP 3.32, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1ccc2[nH]c(S(=O)(=O)O)nc2c1
InChIKey: VYVPLRUXEMIVCN-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 212.23, ALogP 1.12, HBA 3, HBD 2, PSA 83.05, QED 0.69
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccc2c(c1)OCCO2
InChIKey: KAIWANJOKAFZJG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.31, ALogP 3.23, HBA 5, HBD 0, PSA 57.65, QED 0.54
Compound (SMILES): O=C1COc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3-c3ccccc3)cc2N1
InChIKey: VUDAGXHYIKEAJT-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 462.56, ALogP 4.23, HBA 8, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3cc(OC)c(OC)cc32)cc1
InChIKey: UNRVKPBNVYZVHN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 509.95, ALogP 3.53, HBA 8, HBD 1, PSA 100.79, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N(C)C)cc32)ccc1Br
InChIKey: TYPXIFOSKHWGCC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.42, ALogP 3.09, HBA 5, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1
InChIKey: IUBJFODFVSSCQW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.38, ALogP 4.43, HBA 5, HBD 1, PSA 76.74, QED 0.52
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccco2)c1
InChIKey: HCNQHIWJSDXRRL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.37, ALogP 3.86, HBA 4, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1)c1ccccc1Cl
InChIKey: UCBXKDUDAARWAW-UHFFFAOYSA-O
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 515.98, ALogP 5.21, HBA 5, HBD 1, PSA 107, QED 0.31
Compound (SMILES): CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIKey: YMNKXLVORRKBPG-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 400.51, ALogP 1.53, HBA 8, HBD 1, PSA 101.49, QED 0.6