lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1
InChIKey: OVGSFFZRAOUREJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 2.45, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): Oc1nc(-c2ccc(Br)cc2)n2ccncc12
InChIKey: MZQUVURRXBRCHL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.12, ALogP 2.86, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CCOCCCNCC(=O)Nc1ccc(S(=O)(=O)NC(C)CC)cc1.O=CO
InChIKey: UGEARCWPFYXVFW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.5, ALogP 1.72, HBA 5, HBD 3, PSA 96.53, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1OC
InChIKey: ICBJVIWGIADGFU-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 462.4, ALogP 1.58, HBA 7, HBD 2, PSA 120.03, QED 0.43
Compound (SMILES): COc1ccc2nc(N=Nc3ccc(N(C)C)cc3)sc2c1
InChIKey: AVPFTROGVGTTEC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.4, ALogP 4.79, HBA 6, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccccc1
InChIKey: IXKILPKLNITMJR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.39, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): CN(C)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BNFLSPBWCHLHEZ-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 239.32, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)N1CCOCC1
InChIKey: CTYRKPLSSZOQQY-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 356.41, ALogP 1.14, HBA 8, HBD 0, PSA 85.51, QED 0.65
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1ccccn1
InChIKey: NEHMBGOWUSGTLI-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 354.36, ALogP 3.35, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(F)cc1
InChIKey: WDJHXSAEWTUUIL-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 436.51, ALogP 3.99, HBA 5, HBD 1, PSA 67.23, QED 0.51
Compound (SMILES): CCOc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1
InChIKey: QEHUSASEHIDEIZ-WYMLVPIESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.47, ALogP 4.61, HBA 5, HBD 1, PSA 69.93, QED 0.52
Compound (SMILES): CCOc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)ccc1OC
InChIKey: BMEPDHGCBONRNC-CSKARUKUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.39, ALogP 4.51, HBA 4, HBD 1, PSA 68.65, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)cc(OC)c1OC
InChIKey: IGOXCTAIYFGNIA-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 431.38, ALogP 4.38, HBA 5, HBD 1, PSA 66.02, QED 0.57
Compound (SMILES): c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2
InChIKey: SYSWBWBAHACCDD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.38, ALogP 3.59, HBA 5, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)CCc2ccccc2)cc1
InChIKey: OJTXKJGEUZKCAB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.37, ALogP 4.38, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)OCc2cn(-c3ccccc3)nn2)cc1
InChIKey: QVYGBCYAHRIHLQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.33, ALogP 2.93, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): Cc1cnn(C(S)=NCCc2ccccc2)c1
InChIKey: ONLWUDAJVPMEMR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.35, ALogP 2.57, HBA 3, HBD 1, PSA 30.18, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)CC1
InChIKey: QHQPYTAPXKZIMA-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 456.5, ALogP 3.1, HBA 6, HBD 1, PSA 87.64, QED 0.61
Compound (SMILES): COc1cc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIKey: SRYCICHEKTWEBM-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 494.57, ALogP 3.54, HBA 7, HBD 1, PSA 76.16, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIKey: YRECHGNSKBTDHC-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 486.6, ALogP 0.52, HBA 7, HBD 2, PSA 132.96, QED 0.59
Compound (SMILES): CN(C)c1c([N+](=O)[O-])cc2[nH]c(O)nc2c1[N+](=O)[O-]
InChIKey: KKMMBSVYIIGEQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.2, ALogP 1.15, HBA 7, HBD 2, PSA 138.43, QED 0.63
Compound (SMILES): Cc1cccc(CSc2nc3ccncc3n2CC(=O)Nc2ccc(C)c(C)c2)c1
InChIKey: AZWCDAUCJXWOJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.55, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: XSTFJQSDZUXXBR-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.4, ALogP 3.17, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): Fc1cccc2sc(Nc3nc4cc5c(cc4s3)OCO5)nc12
InChIKey: JJKHOQBSMMMHLO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.38, ALogP 4.52, HBA 7, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)NC(C)c1nc2ccccc2[nH]1
InChIKey: IDVBBFLNGUFWIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.34, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): COc1cc(/C=C/C2=NC(=O)C(C)(C)O2)ccc1O
InChIKey: NDYANZYUHFBXBD-FNORWQNLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.28, ALogP 2.15, HBA 4, HBD 1, PSA 68.12, QED 0.9
Compound (SMILES): CCOC(=O)c1sc2nc3c(cc2c1N)COC(C(C)C)C3
InChIKey: HDXHTMRMDSYHKZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.41, ALogP 3.15, HBA 6, HBD 1, PSA 74.44, QED 0.88
Compound (SMILES): CCCN=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: SBBRFVIYBNYSMO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.45, ALogP 2.23, HBA 4, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIKey: UQXVMCPFDVTXMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 480.48, ALogP 2.23, HBA 9, HBD 2, PSA 123.6, QED 0.37
Compound (SMILES): NCc1cccc(CNc2ccc([N+](=O)[O-])cc2C(N)=O)c1
InChIKey: OHNNECRLTZNITR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.32, ALogP 1.76, HBA 5, HBD 3, PSA 124.28, QED 0.55
Compound (SMILES): CCOc1c(C)cnc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIKey: QSMJWYHULICDHE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 359.81, ALogP 2.5, HBA 6, HBD 0, PSA 66.12, QED 0.72
Compound (SMILES): C/C=C\C1=CCCC1Nc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: VYJCKEUEPDERHE-XQRVVYSFSA-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 346.43, ALogP 4.98, HBA 5, HBD 1, PSA 63.84, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)C2)cc1
InChIKey: QNFIYHIHJSJRCX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 2.86, HBA 2, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: MOLCCBNPHVPJPY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.72, ALogP 2.36, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(CC(C)C)C(=O)NCC2CCCO2)cc1
InChIKey: YOCBPTWURWMJAK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.6, ALogP 3.53, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): Cc1cc(Nc2ccccc2F)nc(-c2ccccc2O)n1
InChIKey: VTJYUUAJURVKOU-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 295.32, ALogP 4.04, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2F)cc1
InChIKey: BBTBWLAGQXOCJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.4, ALogP 2.32, HBA 8, HBD 1, PSA 99, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CCSc2ccc(C)cc2)cc1S(=O)(=O)Nc1ccccc1Cl
InChIKey: JPRKVRRTGWATDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 491.03, ALogP 5.58, HBA 5, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OC3CCCCC3=O)c(C)c2oc1=O
InChIKey: CPTLPVIBFBVMNO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.44, ALogP 3.8, HBA 6, HBD 0, PSA 82.81, QED 0.55
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2sc3ccccc3c21)NC1CCCC1
InChIKey: YAOGHNOUSJURKO-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 471.94, ALogP 4.22, HBA 6, HBD 1, PSA 73.1, QED 0.48
Compound (SMILES): CC1CN2C(c3ccc([N+](=O)[O-])cc3)=CSC2=N1
InChIKey: GCJBHGVUPLVLQE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 261.31, ALogP 2.7, HBA 5, HBD 0, PSA 58.74, QED 0.61
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc(-c3ccccc3Cl)on2)c1
InChIKey: MOGPCFGJLJCFNU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 7227 nM (pChEMBL 5.139999866485596)
Descriptors: MW 328.76, ALogP 4.26, HBA 4, HBD 2, PSA 75.36, QED 0.7
Compound (SMILES): COc1ncc2nc(C)c(=O)n(C3CC3)c2n1
InChIKey: SAYDZQKTAFAYBQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.24, ALogP 0.84, HBA 6, HBD 0, PSA 69.9, QED 0.77
Compound (SMILES): COC(=O)c1ccccc1NC(NC(=O)c1ccco1)C(=O)c1ccccc1
InChIKey: KCNVGUFEGFQONX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.38, ALogP 3.12, HBA 6, HBD 2, PSA 97.64, QED 0.37
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)NCc1ccco1
InChIKey: ATOXGSYIPMZAAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 419.44, ALogP 2.7, HBA 9, HBD 2, PSA 140.26, QED 0.25
Compound (SMILES): CCOc1ccc(C2C(C(=O)C3CC3)N3C=C(C#N)C=CC3C2(C#N)C#N)cc1
InChIKey: PTLNYAIIUWITKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.44, ALogP 3.21, HBA 6, HBD 0, PSA 100.91, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)CNc1ccccc1C(=O)NCc1ccco1
InChIKey: JSGUGFSGHQQEFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.42, ALogP 3.57, HBA 4, HBD 3, PSA 83.37, QED 0.6
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIKey: QAARWXXOGXERDW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.32, ALogP 3.01, HBA 5, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)noc1/C=C/Nc1ccc(C(=O)O)cc1
InChIKey: XGQJEIMAAQBFET-MDZDMXLPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.78, ALogP 4.65, HBA 5, HBD 2, PSA 99.15, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(CNc4c(N5CCC(C)CC5)c(=O)c4=O)cc3)CC2C)c1
InChIKey: AMESYDOZFFPUDJ-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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 500.64, ALogP 3.79, HBA 6, HBD 1, PSA 72.96, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1
InChIKey: QNSMVLOQZAGVIA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.33, ALogP 4.18, HBA 5, HBD 1, PSA 68.56, QED 0.73
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)NC2CCCCC2)c1Br
InChIKey: KAZVBPULPHTBMQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.31, ALogP 2.34, HBA 4, HBD 3, PSA 71.31, QED 0.33
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2-c2ccc(OC)cc2)c(O)c1
InChIKey: NMVGQILMABMRCI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.39, ALogP 4.41, HBA 4, HBD 2, PSA 67.37, QED 0.65
Compound (SMILES): Nn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nnc1-c1cccs1
InChIKey: QBLADEIDOOJGLR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 499.04, ALogP 2, HBA 9, HBD 1, PSA 114.42, QED 0.41
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: YRVJZNUGGGODEA-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 450.56, ALogP 3.41, HBA 4, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(Cc2noc(CN3CCCCC3c3ccccn3)n2)c1
InChIKey: XIXFNAVEGGOTDD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.42, ALogP 4.8, HBA 5, HBD 0, PSA 55.05, QED 0.61
Compound (SMILES): COc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.Cl
InChIKey: HLDGXDMJSGHADN-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 315.4, ALogP 2.96, HBA 5, HBD 1, PSA 53.93, QED 0.94
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: GZRYTHJYFZWAQX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.41, ALogP 2.74, HBA 6, HBD 1, PSA 108.93, QED 0.63
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2
InChIKey: WLUMGOXESLHHQM-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 464.57, ALogP 4.19, HBA 8, HBD 1, PSA 78.27, QED 0.39
Compound (SMILES): CC1CN(C(=O)c2ccc(COc3ccc(C(C)C)cc3)o2)CC(C)O1
InChIKey: QQEPXQAXLGSQQN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.45, ALogP 4.23, HBA 4, HBD 0, PSA 51.91, QED 0.8
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)N2CCOCC2)cc1
InChIKey: WUBNLDRYVATLPT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.58, ALogP 3.14, HBA 6, HBD 1, PSA 88.18, QED 0.56
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WRMUAGLPXKOFDP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 351.42, ALogP 3.59, HBA 2, HBD 1, PSA 39.34, QED 0.78
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1
InChIKey: VTDSYHMLOZZYLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.53, ALogP 3.02, HBA 6, HBD 1, PSA 75.42, QED 0.71
Compound (SMILES): CCc1cc2c(=O)n(-c3ccccc3)c(=S)[nH]c2s1
InChIKey: PCAXCVXHDZNKFW-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 288.4, ALogP 3.67, HBA 4, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): O=Cc1ccc(OCc2cn3ccccc3n2)cc1
InChIKey: DJDDDYGGKVCWQO-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 252.27, ALogP 2.73, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): CN1CCN(C(c2ccc(Cl)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: YOFLBLOFOVCWEK-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 402.33, ALogP 4.58, HBA 4, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc(O)cc2Sc2nc3ccccc3s2)c1
InChIKey: ILGFHGLCLIHPGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 4.65, HBA 7, HBD 3, PSA 116.59, QED 0.36
Compound (SMILES): O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12
InChIKey: VFWZRNWEXUGWGH-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 337.38, ALogP 3, HBA 5, HBD 1, PSA 62.91, QED 0.8
Compound (SMILES): Cc1ccc(CNC(=O)c2c(Nc3c(C)cccc3C)sc(C(=O)c3ccccc3)c2N)cc1
InChIKey: NMUSEBSDYNJKAS-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 469.61, ALogP 6.16, HBA 5, HBD 3, PSA 84.22, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2cccc[n+]2C)ccc1OCC(=O)Nc1cccc(Cl)c1.[I-]
InChIKey: RJQYCSSTGRIPHR-LBEJWNQZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 409.89, ALogP 4.36, HBA 3, HBD 1, PSA 51.44, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(=O)N(CCc2nc3ccccc3[nH]2)C2CCCC2)cc1
InChIKey: INGIYOPGHIHMIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.53, ALogP 5.71, HBA 2, HBD 2, PSA 61.02, QED 0.57
Compound (SMILES): COc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccccc4)o3)o2)cc1
InChIKey: HILHMWUBDYJTIQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.42, ALogP 5.01, HBA 7, HBD 1, PSA 93.45, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCCN(C(=O)c4cc5sccc5n4C)C3)CC2)c1C
InChIKey: CLPRTLZZSOQEMO-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 464.64, ALogP 4.06, HBA 5, HBD 0, PSA 48.79, QED 0.59
Compound (SMILES): Nc1cccnc1Sc1cccc(Cl)c1
InChIKey: KOIPKZDLBZKPCI-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 236.73, ALogP 3.47, HBA 3, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: BVBAHXUGPUGMKJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.37, ALogP 4.24, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccc(O)c(O)c1
InChIKey: RNNHFMFZRVGMNL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.29, ALogP 1.2, HBA 7, HBD 2, PSA 88.24, QED 0.49
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: SJMXRDTWDNEPLH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.44, ALogP 3.35, HBA 6, HBD 2, PSA 102.9, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)N=C(NNC(=O)c3ccc(C)cc3)S2)cc1
InChIKey: MIPHGLQKCXJILF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.47, ALogP 2.56, HBA 5, HBD 3, PSA 99.66, QED 0.69
Compound (SMILES): Cc1nn(C)cc1CNC(=O)c1ccc(Br)o1
InChIKey: NIYKEZIDZFLYKJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.14, ALogP 2.01, HBA 4, HBD 1, PSA 60.06, QED 0.94
Compound (SMILES): Cc1csc2c(N3CCN(C(=O)Nc4ccccc4)CC3)ncnc12
InChIKey: HKQZNRMQCCDIOX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 353.45, ALogP 3.35, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)NCc1ccco1
InChIKey: KUTVCCFDNRRDLF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.36, ALogP 1.08, HBA 8, HBD 1, PSA 107.84, QED 0.53
Compound (SMILES): COc1cc(NC(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)ccc1C
InChIKey: LSYYZRIAKZKIKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.93, ALogP 3.6, HBA 4, HBD 2, PSA 56.84, QED 0.77
Compound (SMILES): Cc1ccc(OCc2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)cc1
InChIKey: IDJLBPDLAQCIBG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.42, ALogP 2.95, HBA 7, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): Cc1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2C)c1
InChIKey: KEWKNAWMGYDIEL-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 334.43, ALogP 2.69, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): CCN1C(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N(CC)C1=S
InChIKey: WCUFMOFZIBCFJS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.55, ALogP 0.47, HBA 8, HBD 1, PSA 111.62, QED 0.49
Compound (SMILES): CN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GHUDTHHFMQSHCT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 409.9, ALogP 1.1, HBA 6, HBD 0, PSA 86.71, QED 0.73
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NN=C(S)Nc3ccccc3Cl)ccc21
InChIKey: NNCVEWUIOQOTKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.9, ALogP 4.06, HBA 4, HBD 3, PSA 71.31, QED 0.27
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: TXPMOMOSEVXHSO-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 382.42, ALogP 3.75, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): COc1cc2c(cc1N=C(S)Nc1cccc(C(F)(F)F)c1)oc1ccccc12
InChIKey: JLTIGXCDZJXQTH-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 416.42, ALogP 6.64, HBA 3, HBD 2, PSA 46.76, QED 0.22
Compound (SMILES): COC(=O)C1CCN(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)CC1
InChIKey: OIMRTTQVUXTHCU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.44, ALogP 0.95, HBA 5, HBD 1, PSA 96.02, QED 0.58
Compound (SMILES): CCCCC1CCC(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VTOCCRKIYOCVMK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.51, ALogP 2.81, HBA 5, HBD 2, PSA 115.56, QED 0.66