lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc2nc(N3CCCCC3)sc2c1
InChIKey: RNMSCFVUODGECA-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 374.55, ALogP 3.75, HBA 5, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1
InChIKey: LBKJRDXDDKJTEG-UHFFFAOYSA-N
Target: Importin subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P52292
Assay: PUBCHEM_BIOASSAY: Counterscreen for target specificity Measured in Cell-Free Homogeneous System Using Plate Reader - 2041-02_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2222]
Measurement: AC50 = 27020 nM (pChEMBL 4.570000171661377)
Descriptors: MW 404.47, ALogP 3.58, HBA 6, HBD 2, PSA 96.27, QED 0.58
Compound (SMILES): CCCCC12CN3CC(C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O
InChIKey: ZYWXANNVIRPTCP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.39, ALogP 2.58, HBA 6, HBD 0, PSA 79.83, QED 0.61
Compound (SMILES): Cc1n[nH]c(SC2CC(=O)N(c3ccccc3)C2=O)n1
InChIKey: GAWJDJNLERXJPB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.33, ALogP 1.54, HBA 5, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): CCC(=O)N1CCc2cc(CNS(=O)(=O)c3cccs3)ccc21
InChIKey: KKTYDOHZXDEZCT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.47, ALogP 2.53, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CC1CC(C)CN(C(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)C1
InChIKey: ZRCHZZGDOXXCLE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.48, ALogP 2.49, HBA 5, HBD 0, PSA 72.27, QED 0.77
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O
InChIKey: ZSFMSUWWPRADCB-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 409.44, ALogP 2.54, HBA 6, HBD 2, PSA 102.42, QED 0.58
Compound (SMILES): COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)Nc1cc(Cl)ccc1OC
InChIKey: FHOVPZFSNBDBDO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.99, ALogP 5.62, HBA 6, HBD 1, PSA 73.34, QED 0.33
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)c1
InChIKey: MEDPJAPJXVIVIJ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 19540 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.43, ALogP 2.81, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)n(C)c2)CC1
InChIKey: XMXVBZIOOHOBSR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.48, ALogP 2.51, HBA 4, HBD 1, PSA 71.41, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cn(C)cn2)c(OC)c1
InChIKey: ONAMBGAXZLDPEM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.34, ALogP 1.24, HBA 6, HBD 1, PSA 82.45, QED 0.9
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: CNRLKUDBZCXBMB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 398.54, ALogP 2.8, HBA 6, HBD 3, PSA 100.19, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCCCN(C)C)c2ccc(C)cc2)cc1OC
InChIKey: KBSLQNJEPNIGHS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.57, ALogP 2.28, HBA 6, HBD 1, PSA 88.18, QED 0.53
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: OPTBPKRSVKRKJA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.51, ALogP 3.95, HBA 5, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc(Cl)cc2Cl)n1
InChIKey: GJMKTJKCCALEEC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.27, ALogP 5.48, HBA 5, HBD 1, PSA 55.63, QED 0.51
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)NCCSc2ccc(Br)cc2)c1
InChIKey: YAJAEIDDSNENOD-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 407.33, ALogP 3.4, HBA 3, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): COc1cccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCC3=CCCCC3)C2=O)c1
InChIKey: CFMNEJRKNNRMCS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.53, ALogP 4.89, HBA 4, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)CC2
InChIKey: YUWPKVUMFBGRCN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.62, ALogP 3.8, HBA 6, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): Cc1cccc(N2C(=O)CS(=O)(=O)C23C(=O)N(C)c2ccccc23)c1
InChIKey: OOMSQZNLPNWNCI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.4, ALogP 1.59, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): Cc1ccc(OC(=O)c2cc(C)nn2C(C)(C)C)cc1
InChIKey: BVZKSIRDOHPDJA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 3.47, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: KXTAKLZHRDBUDL-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP 3.39, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4cccc(Br)c4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1
InChIKey: GQTFNJWTKLJGNK-UJCZQSIQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 664.96, ALogP 6.68, HBA 4, HBD 0, PSA 78, QED 0.23
Compound (SMILES): Cc1c(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)cccc1[N+](=O)[O-]
InChIKey: PMJSYJNRBGYMSM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.44, ALogP 2.54, HBA 7, HBD 1, PSA 124.2, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3sc(CCNS(=O)(=O)c4ccc(F)c(C)c4)c(C)n3n2)cc1
InChIKey: RWWNOBZAOLAUKN-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 460.56, ALogP 3.74, HBA 7, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): CCc1ccc(C(=O)Nn2c(C)nc3ccccc3c2=O)cc1
InChIKey: GKJZSOCUYTZEJD-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.35, ALogP 2.65, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(Cc3oc(CO)cc(=O)c3O)CC2)cc1
InChIKey: GAZDBNPBLLHBAX-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 346.38, ALogP 1.17, HBA 7, HBD 2, PSA 86.38, QED 0.84
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cn1
InChIKey: ZKQUMIHRAKMCTC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.38, ALogP 2.73, HBA 5, HBD 0, PSA 69.15, QED 0.8
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIKey: VFUJNEVQBJIRAI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.42, ALogP 3.59, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CCc1ccc(N2CC(C(=O)Nc3nnc(CC)s3)CC2=O)cc1
InChIKey: YKXUYFFQPOITTR-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 344.44, ALogP 2.65, HBA 5, HBD 1, PSA 75.19, QED 0.9
Compound (SMILES): N#CC1(NC(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)CCCCC1
InChIKey: MBAPIVHHQOLCSM-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 418.48, ALogP 1, HBA 7, HBD 2, PSA 137.72, QED 0.66
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)ccc1=O)NCC1COCCO1
InChIKey: RMZJUCKEEMTRCS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.36, ALogP 0.44, HBA 6, HBD 1, PSA 82.45, QED 0.86
Compound (SMILES): O=C(COC(=O)/C=C/c1cccs1)Nc1ccccc1Cl
InChIKey: UKMJHEVXWPBJHE-BQYQJAHWSA-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 321.79, ALogP 3.6, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1
InChIKey: IZSSQPWQOUZBIK-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 308.36, ALogP 1.46, HBA 4, HBD 1, PSA 79.62, QED 0.91
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NC(C)C)CC3)s2)cc1
InChIKey: NWLFBAVHHJECNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.6, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)NCc1ccccn1
InChIKey: DTHQZOFZHUGLTI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 242.28, ALogP 2.02, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cn(-c3cccc(OC)c3)c(=O)c3ccccc23)c1
InChIKey: IVLOKCGVDMMOEU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.47, ALogP 4.43, HBA 6, HBD 1, PSA 86.63, QED 0.45
Compound (SMILES): CCN(CC)CCOCCOc1cc(C)c(Cl)c(C)c1
InChIKey: MDNVEDZFPGSWSN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.84, ALogP 3.69, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccccc12
InChIKey: QBDITWLHNKRUIW-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 404.47, ALogP 2.7, HBA 4, HBD 3, PSA 99.75, QED 0.39
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)s1
InChIKey: NPJNWBMWFNQAQG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.51, ALogP 3.11, HBA 8, HBD 2, PSA 101.38, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1
InChIKey: WRQRPSVWYQAFOH-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 512.63, ALogP 2.01, HBA 6, HBD 1, PSA 99.26, QED 0.58
Compound (SMILES): Cc1cccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1
InChIKey: XELSQRYVFXHJRX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.45, ALogP 3.69, HBA 5, HBD 0, PSA 80.75, QED 0.45
Compound (SMILES): COc1cccc(NCc2cc(=O)oc3cc(C)c(O)cc23)c1
InChIKey: OYDHVCFLCLJGEV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.34, ALogP 3.43, HBA 5, HBD 2, PSA 71.7, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)cc1OC
InChIKey: BVVSZKTZGRGPHN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 448.45, ALogP 5.02, HBA 5, HBD 2, PSA 89.8, QED 0.41
Compound (SMILES): Cl.Oc1ccc(CC2CC3CCN2CC3)cc1O
InChIKey: CFIFHCJRFDSPCE-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 233.31, ALogP 2.12, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cc1nc2ncnn2c(O)c1CCOC(=O)c1c(F)cccc1F
InChIKey: MKPDCHGZICKQCA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 334.28, ALogP 1.82, HBA 7, HBD 1, PSA 89.61, QED 0.73
Compound (SMILES): Cc1cccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1C
InChIKey: NBFIEFDNWGLYCW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.47, ALogP 6.22, HBA 5, HBD 2, PSA 82.53, QED 0.41
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c(O)c1
InChIKey: VVTKYALFFMBBNO-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 344.39, ALogP 5.49, HBA 3, HBD 1, PSA 44.95, QED 0.66
Compound (SMILES): Cc1cccc(N=C(S)N(CCN(C)C)C(C)c2ccco2)c1
InChIKey: QFJSJAQEKKGSTB-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 331.49, ALogP 4.13, HBA 3, HBD 1, PSA 31.98, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(N(C)C#N)n2)cc1
InChIKey: JLLCHARGIPYMIT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.72, ALogP 2.49, HBA 6, HBD 1, PSA 77.73, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1
InChIKey: LFXITBYHUZPSBG-BOPFTXTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3cccc(Cl)c3)sc(C(=O)c3ccccc3)c2N)cc1
InChIKey: DOZJIXXDXQNBCC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.01, ALogP 5.8, HBA 7, HBD 2, PSA 98.49, QED 0.31
Compound (SMILES): CCCc1cc(C(=O)NCc2ccco2)no1
InChIKey: OSYLCPULEZWINS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 234.25, ALogP 2.15, HBA 4, HBD 1, PSA 68.27, QED 0.86
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1C
InChIKey: LAKXIMYBMZAEKY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.77, ALogP 4.74, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)CNC(=O)c1ccc(F)cc1
InChIKey: UXUHQAOTOGRSCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.35, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): Cc1ccccc1OCCC(=O)OCC(=O)NC1CCCCC1
InChIKey: ARDDTMYLQGAXQO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.4, ALogP 2.76, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): O=C1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1c1ccc2c(c1)OCCO2
InChIKey: BKKVROLJMBRYRV-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 419.42, ALogP 1.45, HBA 7, HBD 1, PSA 128.08, QED 0.57
Compound (SMILES): O=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2
InChIKey: ZQPGVNGOSNPLPX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.32, ALogP 2.38, HBA 3, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): CCN1C(=O)CSc2ccc(C(=O)NC3CCCCC3)cc21
InChIKey: QOSFXQLOPHHNRI-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 318.44, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIKey: ILQPMTNGSCCZFZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.5, ALogP 2.75, HBA 6, HBD 2, PSA 113.77, QED 0.46
Compound (SMILES): COc1ccc(C2(O)C[N+](c3ccccc3)=C3SCCN32)cc1OC.[Br-]
InChIKey: DEUWPFSSHSGZHT-UHFFFAOYSA-M
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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.46, ALogP 2.61, HBA 5, HBD 1, PSA 44.94, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: GRPCQEGBJTVELB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.48, ALogP 2.67, HBA 4, HBD 2, PSA 92.34, QED 0.84
Compound (SMILES): Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1C
InChIKey: GEDHTPAYYPTFAJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.74, ALogP 3.85, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: WNVXVNNEPBOOBI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 285.26, ALogP 2.4, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(OC)c(OC)c2)cc1
InChIKey: QECXMGGRKVREFZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.46, ALogP 3.01, HBA 7, HBD 2, PSA 83.82, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1
InChIKey: KJVDAMNXWOGNQE-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 310.31, ALogP 1.86, HBA 5, HBD 1, PSA 81.16, QED 0.75
Compound (SMILES): COC(=O)C(O)(c1ccc(N(C)C)cc1)C(F)(F)F
InChIKey: RZGZILZYXDTSRZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.24, ALogP 1.68, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COC(=O)Cn1c2ccccc2c2nc3ccccc3nc21
InChIKey: UPBZCLFBTNROBT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.31, ALogP 2.91, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1
InChIKey: QYEIHXSMZPIWRD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.91, ALogP 3.23, HBA 6, HBD 1, PSA 105.92, QED 0.52
Compound (SMILES): COCC(C)N1CCC(Oc2cccc(C(=O)NCCc3ccccc3)c2)CC1
InChIKey: SKBHMMNVXHTRKU-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4223.95 nM (pChEMBL 5.374000072479248)
Descriptors: MW 396.53, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): CN(CCc1cn[nH]c1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1
InChIKey: FVSLTJWPLHNWBI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.54, ALogP 2.59, HBA 5, HBD 2, PSA 90.56, QED 0.53
Compound (SMILES): CC(C)CCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Cl-]
InChIKey: AENCDZDJPRBTJL-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.56, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(Cc2cc3ccccc3[nH]2)CC1
InChIKey: GFOQPIMADNTODH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 384.52, ALogP 4.27, HBA 4, HBD 1, PSA 54.56, QED 0.76
Compound (SMILES): COc1cccc(C2=CC(c3ccccc3F)n3ncc(C(=O)Nc4ccc(F)cc4)c3N2)c1
InChIKey: PWZFZIABRFXRIX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.47, ALogP 5.48, HBA 5, HBD 2, PSA 68.18, QED 0.42
Compound (SMILES): CC1C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O
InChIKey: WZMCHFHHRACTST-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 311.18, ALogP 3.28, HBA 3, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: JJXIILZJBJAPRX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.41, ALogP 3.91, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cc1cc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1.[Cl-]
InChIKey: WDFKGBDDXJHABK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.73, ALogP 3.59, HBA 1, HBD 1, PSA 32.98, QED 0.86
Compound (SMILES): COCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: XIVOGMYHBGHIFD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 4156 nM (pChEMBL 5.380000114440918)
Descriptors: MW 489.35, ALogP 2.37, HBA 8, HBD 1, PSA 106.52, QED 0.43
Compound (SMILES): CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NCc5ccccc5)cnc4c3cc2CO1
InChIKey: PICQJBOOFRTSJY-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 434.52, ALogP 3.17, HBA 7, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): CCCCn1c(C(C)O)nc2ccccc21
InChIKey: RBPXNOGQNHZOLH-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 218.3, ALogP 2.89, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): O=C(Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12)Nc1ccc2c(c1)OCCO2
InChIKey: BNGCFESDOZGYEF-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 386.79, ALogP 3.47, HBA 4, HBD 3, PSA 100.65, QED 0.64
Compound (SMILES): CCSCc1nnc(SCC(=O)Nc2nccs2)n1CC
InChIKey: YOYXJPATAPZUFH-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 343.5, ALogP 2.74, HBA 8, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cccs1
InChIKey: ZANGHXQXNSPHAL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.95, ALogP 2.37, HBA 5, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): OCCN1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1
InChIKey: MWAXEFQJTGRBLE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.45, ALogP 2.47, HBA 6, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): CSc1ccc(CNc2cccc3ccccc23)cc1
InChIKey: PNKRIBLRABUUOP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.41, ALogP 5.17, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IDWPMAWYDWLURP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.84, ALogP 2.09, HBA 5, HBD 0, PSA 80.06, QED 0.81