lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CCCCC1
InChIKey: USEBEIFSSAIARI-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 366.48, ALogP 2.08, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): O=C(Nn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)c1ccccc1
InChIKey: JXLUURJTLOFYNX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.46, ALogP 3.98, HBA 7, HBD 1, PSA 107.13, QED 0.21
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: MTCDQQWJRCDICU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.41, ALogP 3.03, HBA 7, HBD 0, PSA 103.54, QED 0.49
Compound (SMILES): CCn1c(S)nnc1-c1cc(Cl)ccc1OC
InChIKey: JQCJLZNTDPXCNE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.76, ALogP 2.92, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: WVWFALPRNRELFL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5350 nM (pChEMBL 5.271999835968018)
Descriptors: MW 448.96, ALogP 3.37, HBA 7, HBD 1, PSA 92.26, QED 0.32
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1
InChIKey: JWQGLKZVWMCDFO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.41, ALogP 4.18, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(SCCc2cccnc2)cc1
InChIKey: JMLDUFDOXKWGDK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.43, ALogP 4.71, HBA 2, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCc2cccs2)c2ccccc21
InChIKey: XQOFDQVQFNFNDI-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 397.5, ALogP 3.07, HBA 5, HBD 1, PSA 71.41, QED 0.47
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccc(Cl)cc1
InChIKey: KMZCBFMFOJXUMA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.73, ALogP 2.83, HBA 5, HBD 1, PSA 65.21, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccccc1
InChIKey: UAFZGJVEVOXDCC-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 390.46, ALogP 4.77, HBA 5, HBD 1, PSA 52.49, QED 0.55
Compound (SMILES): Cc1nnc(N2CCC(C(=O)NC3CCC(C)CC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIKey: YSZQEWLANGNPGM-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 481.04, ALogP 5, HBA 6, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): COc1cccc2sc(Cl)nc12
InChIKey: MCCTXJVKIFYBJV-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 199.66, ALogP 2.96, HBA 3, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(C)cc2)c1C
InChIKey: ZFIPWRHQRCYTTI-GZTJUZNOSA-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 308.38, ALogP 3.87, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): COC(=O)COc1ccc(NC(=O)C2CCCO2)cc1
InChIKey: SRJCNSPCPRFDFJ-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 279.29, ALogP 1.36, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): CCN(CC)C(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(C)cc2C)CC1
InChIKey: NYSOFBDAYABUHG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.53, ALogP 3.52, HBA 6, HBD 0, PSA 67.15, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)c1
InChIKey: YTAYYCRUEKALPF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 333.77, ALogP 3.76, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): O=C(NC1CCCC1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIKey: XXZTYYUKZVNQCA-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 314.35, ALogP 2.51, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): Cc1nnc(NC(=O)Cc2cccs2)s1
InChIKey: DHOSDVZDSQSRMS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.32, ALogP 2.09, HBA 5, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CC(C)n1c(N2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc21
InChIKey: KJGUTOSRTWEPEO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.47, ALogP 3.97, HBA 4, HBD 1, PSA 53.4, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(Cl)cc2)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1
InChIKey: JLVVSMOEYSIJTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.05, ALogP 4.48, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): CC(=O)N1CCCC1(C(=O)O)c1ccccc1
InChIKey: HPDYRXSDZGHOHS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 233.27, ALogP 1.61, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): COc1ccc(Cn2c(O)nc3cc(C(=O)Nc4ccc(N5CCN(C)CC5)cc4)ccc32)cc1
InChIKey: UXRGUAUTVYRKBY-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 471.56, ALogP 3.8, HBA 7, HBD 2, PSA 82.86, QED 0.45
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1
InChIKey: MHBMGMSLBVUTMO-PZJWPPBQSA-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 367.41, ALogP 3.47, HBA 4, HBD 0, PSA 52.98, QED 0.67
Compound (SMILES): O=C(c1cc2c(F)cccc2s1)N1CCCC1
InChIKey: JEIBCUIPZFAUJM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 249.31, ALogP 3.28, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1
InChIKey: VPDDZUJNXCRYMB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.51, ALogP 1.89, HBA 7, HBD 1, PSA 87.64, QED 0.65
Compound (SMILES): CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N
InChIKey: GIJOABQEMXWSHQ-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 368.48, ALogP 2.83, HBA 6, HBD 1, PSA 89.7, QED 0.84
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: CMCKRLWPTRHLNP-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 528.05, ALogP 3.95, HBA 7, HBD 2, PSA 121.88, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)cc1
InChIKey: JZBZKOUPTFIMJA-SUIAZJLOSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 504.57, ALogP 2.38, HBA 9, HBD 1, PSA 146.39, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: YYKRPCBJFTUNFZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.23, ALogP 2.71, HBA 6, HBD 0, PSA 94.95, QED 0.53
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1Cl
InChIKey: PLLDYRBAQOADII-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.19, ALogP 3.22, HBA 6, HBD 1, PSA 86.75, QED 0.82
Compound (SMILES): Cc1ccccc1OCCn1cc(C(=N)NO)c2ccccc21
InChIKey: JGJMTWMOFCNTDD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 3.33, HBA 4, HBD 3, PSA 70.27, QED 0.38
Compound (SMILES): CCOc1ccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)cc1
InChIKey: ILNZZALJVKFJJQ-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 317.35, ALogP 0.66, HBA 6, HBD 1, PSA 82.33, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1ccc(O)nn1
InChIKey: YXKMUSZOISAOQN-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 291.31, ALogP 3.1, HBA 4, HBD 2, PSA 75.11, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCC2CCCO2)n1
InChIKey: DJKTVZLUSYYLOR-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 356.38, ALogP 3.14, HBA 6, HBD 2, PSA 106.39, QED 0.61
Compound (SMILES): CCOc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1
InChIKey: VDMHUEQZLPDDGA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.35, ALogP 2.14, HBA 5, HBD 0, PSA 61.19, QED 0.86
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: OVGKGOCKQDNRIG-QPEQYQDCSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 369.33, ALogP 2.08, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): COc1ccc(NC2=NC(=O)S/C2=C\c2ccc(N(C)C)cc2)cc1
InChIKey: VGLXTCRPWKLVTE-ATVHPVEESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.45, ALogP 4.48, HBA 5, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): OCCN(Cc1ccccc1)CC1CCCCC1
InChIKey: RZWUHDHJWWDPDK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.38, ALogP 3.06, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCOC(=O)c1cccc(N2C(=O)c3ccccc3S2(=O)=O)c1
InChIKey: BRQZMKHRTNFFEQ-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 331.35, ALogP 2.21, HBA 5, HBD 0, PSA 80.75, QED 0.81
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: CCNWCGITTWNQAW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.47, ALogP 3.94, HBA 6, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COc1cc(N=C(S)NCCc2ccc(S(N)(=O)=O)cc2)c(OC)cc1Cl
InChIKey: PSJJIAKRYWLVHS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.95, ALogP 2.75, HBA 5, HBD 3, PSA 103.01, QED 0.36
Compound (SMILES): Cc1nc(NCCc2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: YMSDXFWAUQDRNR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 3514 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.87, ALogP 3.89, HBA 6, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIKey: RJOFPVZHQIJGTG-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 402.4, ALogP 4.08, HBA 6, HBD 2, PSA 97.64, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SJWMIFDTVWXQAZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.83, ALogP 3.49, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCC(C)CC3)c(O)nc2cc1OC
InChIKey: UIMZEWMXCNBIQN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.55, ALogP 3.52, HBA 9, HBD 1, PSA 98.42, QED 0.64
Compound (SMILES): CC(C)(CN=C(S)NCCc1ccccc1)CN=C(S)NCCc1ccccc1
InChIKey: TZQOONHGOXXLRH-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 428.67, ALogP 4.25, HBA 2, HBD 4, PSA 48.78, QED 0.26
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: KUNZGSGPMKWPKT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.45, ALogP 2.54, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccc([N+](=O)[O-])c2)nc1C
InChIKey: FXNXSFLJXOVCIX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 483.46, ALogP 3.91, HBA 10, HBD 1, PSA 153.08, QED 0.23
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N=C(S)NC(NC(=O)C(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIKey: NQMJALLIYYSGLL-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 567.88, ALogP 5.75, HBA 5, HBD 3, PSA 105.86, QED 0.06
Compound (SMILES): N#Cc1sc2nc3c(cc2c1N)CCCC3
InChIKey: ZDJDVRCSNUJIQQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.31, ALogP 2.63, HBA 4, HBD 1, PSA 62.7, QED 0.75
Compound (SMILES): CC(C)N1C(=O)C2ON(c3ccccc3)C(c3cccs3)C2C1=O
InChIKey: MMLCMSFBBUAHTF-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 342.42, ALogP 3, HBA 5, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)NC1CCS(=O)(=O)C1
InChIKey: RSGWBCPCDWVGHB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.5, ALogP 2.47, HBA 8, HBD 1, PSA 124.2, QED 0.34
Compound (SMILES): COc1cccc(C2C3=C(O)CCCC3=Nc3nc4ccccc4n32)c1OC
InChIKey: NMPURBUMGFXOPE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.43, ALogP 4.73, HBA 6, HBD 1, PSA 68.87, QED 0.72
Compound (SMILES): Cn1cccc1-c1cc(C(=O)O)[nH]n1
InChIKey: ABCWEWNWAYDITM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 191.19, ALogP 1.11, HBA 3, HBD 2, PSA 70.91, QED 0.75
Compound (SMILES): CCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: PAUYPTCSCWPZSU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.45, ALogP 3.31, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2cccs2)CC1
InChIKey: JWFGVJBFSHPZFJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4320 nM (pChEMBL 5.364999771118164)
Descriptors: MW 429.97, ALogP 4.89, HBA 5, HBD 1, PSA 58.37, QED 0.61
Compound (SMILES): Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1
InChIKey: POCZFCNKSNMGGC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.4, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIKey: LTMWABOXLBUJIO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 459.93, ALogP 4.13, HBA 7, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): CCCCC(=O)C1=C(Nc2ccc(OC)cc2)CC(C)(C)CC1=O
InChIKey: MTFYMGMSDNRXHN-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 329.44, ALogP 4.51, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCC1=Nc2ccccc2N=C2CCCC(O)=C12.Cl
InChIKey: SYSBFVDSXVWHBS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.31, ALogP 4.25, HBA 3, HBD 1, PSA 44.95, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KBILALRXGGVNQR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.44, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)N2CCOCC2)cc1
InChIKey: XABDOZJHSHZYRJ-RMKNXTFCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.38, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2ncccn2)c1C
InChIKey: YSNPVESHMZGIBI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.43, ALogP 3.08, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): CCCOc1[nH]cnc2c3ccccc3nc1-2
InChIKey: USDZRWGLZCOUBT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.27, ALogP 2.85, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Cl.c1ccc(CCNCc2cccnc2)cc1
InChIKey: WTROJZJURULLHY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.3, ALogP 2.41, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(-c3nnc(-c4ccccc4)o3)sc21
InChIKey: OBERJAXTQMFJBZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.33, ALogP 4.37, HBA 6, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): Cc1scc(C(=O)NNC(S)=NC(C)c2ccccc2)c1C
InChIKey: PVVIPBBIOQSCIW-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 333.48, ALogP 3.65, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): O=C(c1ccc2c(c1)nc(S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1
InChIKey: AXOHTWFLRFHYPE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.52, ALogP 3.08, HBA 8, HBD 1, PSA 79.52, QED 0.34
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1
InChIKey: ZJTHQHZLDUNQPY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.39, ALogP 2.85, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=C(O)c1cccc(Nc2ncnc3sccc23)c1
InChIKey: ZAOZRAIOCHJFLT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.3, ALogP 3.13, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1C
InChIKey: ZYHXODGVYNPUDT-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 512.55, ALogP 1.19, HBA 10, HBD 2, PSA 146.32, QED 0.38
Compound (SMILES): Brc1ccc(OCCOCCN2CCOCC2)cc1
InChIKey: KDZZYOFGDVYKIG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.22, ALogP 2.18, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc[nH]n1
InChIKey: OAPVXZHRUDYPCY-VOTSOKGWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.23, ALogP 1.46, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NN3CCN(C)CC3)sc2c1
InChIKey: NJGFDHQBEXHXPZ-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 339.85, ALogP 2.46, HBA 5, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CCOc1ccc(NC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: FBOBPPOEBAMWII-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.49, ALogP 4.05, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIKey: HEQPTNCKEOSHII-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 445.47, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cn(CCC(=O)O)nc3-c3ccccc3)C2)cc1
InChIKey: FHWVFLUAZIPTFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.54, ALogP 5.39, HBA 6, HBD 1, PSA 79.95, QED 0.38
Compound (SMILES): CC(=O)Cn1ncc(N2CCOCC2)cc1=O
InChIKey: ASJJWTJZYZKYQC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 237.26, ALogP -0.33, HBA 6, HBD 0, PSA 64.43, QED 0.72
Compound (SMILES): O=c1cc(-c2ccccc2)nc2n1Cc1ccccc1-2
InChIKey: QGYKUCMSHKXQNQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.3, ALogP 2.94, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)CC(=O)c1cccc(OC)c1
InChIKey: CDQUMDCAQPZUSI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.36, ALogP 2.87, HBA 5, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1
InChIKey: SPOMNDOMLXHURU-RGEXLXHISA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 483.32, ALogP 3.63, HBA 4, HBD 3, PSA 108.64, QED 0.42
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VDDULJWQNAOHJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.47, ALogP 0.69, HBA 7, HBD 2, PSA 104.49, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NN1CCOCC1
InChIKey: CAMGJZXHSJIUGB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.8, ALogP 2.4, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): O=C(COC(=O)c1ccccc1)NCc1cccs1
InChIKey: BRANSSMRCYMVFX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.33, ALogP 2.22, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NC2=O)c1cccnc1Cl
InChIKey: VSKXESHQUZKVRT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.69, ALogP 1.87, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4o3)ccc2c1
InChIKey: LEYACHSFIUEDPZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.27, ALogP 4.04, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): COc1ccc(C(=O)OC(C(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: HAGSZGQKQLQBJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.41, ALogP 4.78, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: SCLQUZWOYNQPFQ-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 464.54, ALogP 2.54, HBA 7, HBD 0, PSA 94.61, QED 0.56