lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc(-c3ccc(O)nn3)o2)c1
InChIKey: QWOXWDLRGZZLPJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.38, ALogP 2.86, HBA 6, HBD 2, PSA 105.32, QED 0.75
Compound (SMILES): CCOC(=O)Cc1ccc(NC(=O)N2CC(CC)Oc3ccccc32)cc1
InChIKey: FFEUGAJMPSNUMV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 368.43, ALogP 4, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C(NCCCN1CCOCC1)Nc1ccc(Cc2ccc(NC(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: GTEBFXZMIYVNME-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 538.69, ALogP 2.97, HBA 6, HBD 4, PSA 107.2, QED 0.31
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)O)nc2n1
InChIKey: VIQHWADMQYGCLE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 228.16, ALogP 1.07, HBA 5, HBD 1, PSA 80.38, QED 0.83
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccncc2)no1
InChIKey: FRWZMDQTOXLICT-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 338.75, ALogP 4.42, HBA 6, HBD 0, PSA 77.84, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1
InChIKey: YOMNXMSOTCCXCA-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 386.47, ALogP 2.93, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)cc(-n2cc(O)c(C(=O)OCC)n2)c1
InChIKey: ZBORQOLOIKMONX-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 376.37, ALogP 2.11, HBA 9, HBD 1, PSA 116.95, QED 0.58
Compound (SMILES): C[N+]1(C)CC[C@H](OC(=O)[C@@](O)(c2ccccc2)C2CCCC2)C1.[Br-]
InChIKey: VPNYRYCIDCJBOM-JUOYHRLASA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 318.44, ALogP 2.46, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1
InChIKey: LRAAWPPINWHXPY-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 420.32, ALogP 5.61, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cnccn1
InChIKey: HDCVYPKOQQHUOW-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 472.53, ALogP 4.56, HBA 9, HBD 1, PSA 107.96, QED 0.26
Compound (SMILES): C=CCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIKey: XMFCRGZKGLVMKD-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 365.39, ALogP 2.58, HBA 6, HBD 1, PSA 94.19, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1
InChIKey: AQGCUDVUHXZCIL-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 263.29, ALogP 1.01, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: VLTFUABQWJQXOS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 410.35, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): O=C(NCSc1ccccc1)c1ccccc1
InChIKey: NLUFNWLTQGIRQW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.33, ALogP 3.17, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc2c(NCc3ccccn3)ncnc21
InChIKey: DFZGSAYPONLNOJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.79, ALogP 3.07, HBA 7, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1
InChIKey: KAVLQPKLORUJNG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.44, ALogP 2.42, HBA 8, HBD 2, PSA 107.2, QED 0.61
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1cccs1)c1ccc(C(=O)OC)cc1
InChIKey: YHWFKGRHVXBCSC-CXUHLZMHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.58, ALogP 5.08, HBA 5, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1F
InChIKey: BCXLEBYXVNKHMA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.47, ALogP 2.23, HBA 7, HBD 1, PSA 119.08, QED 0.47
Compound (SMILES): COc1ccccc1-n1c(S)nnc1CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: JVOVZXJTBXHHHD-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 489.58, ALogP 1.52, HBA 9, HBD 2, PSA 115.65, QED 0.48
Compound (SMILES): CC(C)C(NC(=O)C1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: ZFWSVVXTUXTQGB-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 330.47, ALogP 3.07, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCC2=CCCCC2)c1
InChIKey: XAIIQNLEFFEZKH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.6, ALogP 2.16, HBA 5, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): OCCN1CCN(C(S)=NC2CCCC2)CC1
InChIKey: MYIKWFAKXZKLHZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.4, ALogP 0.82, HBA 3, HBD 2, PSA 39.07, QED 0.45
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccncc2)c1
InChIKey: DWHKITNSIJVTQF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.28, ALogP 2.08, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cnccn1
InChIKey: AQVWGNKXMLEWLB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 308.3, ALogP 2.57, HBA 5, HBD 2, PSA 97.12, QED 0.77
Compound (SMILES): O=C(COc1ccc(F)cc1)N1CCCCCCC1
InChIKey: LQGWOPOTJPNRHF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.33, ALogP 3, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(c1ccsc1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIKey: XICLGHKAIRUFOL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.38, ALogP 3.74, HBA 3, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)c2sc3c(c2N)c(=O)[nH]c(=O)n3CCc2ccccc2)cc1
InChIKey: GLCXDWDZKNHPCT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.48, ALogP 3.12, HBA 6, HBD 2, PSA 97.95, QED 0.5
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccco4)C(=O)C3=CO2)cc1
InChIKey: KZTBCSFQVFKLLO-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 471.26, ALogP 3.96, HBA 7, HBD 0, PSA 92.04, QED 0.49
Compound (SMILES): COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)cc1
InChIKey: RAGWOFNUNJAXAC-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 367.4, ALogP 3.05, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIKey: YEYDYIJRNDRBMD-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 419.38, ALogP 4.22, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: ZXXPCZJLWGPCBK-IZZDOVSWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5892.42 nM (pChEMBL 5.230000019073486)
Descriptors: MW 356.84, ALogP 5.01, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)cc2)n1
InChIKey: AUDQMFWKZFVEFN-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 469.52, ALogP 1.78, HBA 7, HBD 2, PSA 138.43, QED 0.49
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C2CCC2)CC1
InChIKey: ZKCFXDUTZAQVPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.48, ALogP 4.21, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3c(c4c2C[C@H](c2ccccc2)OC4)CN(C(=O)c2cccnc2)CC3)c(C)c1
InChIKey: JTWZVAGPPMZZFK-GDLZYMKVSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.59, ALogP 5.47, HBA 5, HBD 0, PSA 64.55, QED 0.38
Compound (SMILES): Oc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: BEKCYTFOMFBKPU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.44, ALogP 4.53, HBA 5, HBD 1, PSA 63.31, QED 0.54
Compound (SMILES): Cc1noc2ncnc(Oc3cc(Cl)ccc3Cl)c12
InChIKey: SJOHGIAVUSNVPG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.11, ALogP 4.03, HBA 5, HBD 0, PSA 61.04, QED 0.71
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2C)c1
InChIKey: RTFHNTOMGOWHKP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.56, ALogP 3.22, HBA 7, HBD 1, PSA 79.8, QED 0.6
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1O
InChIKey: GOXBBIMCZQLBKU-YBEGLDIGSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): COC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: LESCDCDSTRCJKO-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 375.22, ALogP 3.56, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)O)ccc21
InChIKey: LYKPOFRVNYMZGB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.36, ALogP 1.23, HBA 4, HBD 1, PSA 91.75, QED 0.88
Compound (SMILES): CSc1ccccc1NC(=O)c1ccco1
InChIKey: CLVLYTURWDSNSY-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 233.29, ALogP 3.25, HBA 3, HBD 1, PSA 42.24, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: IHDJVVALCJTMHL-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.44, ALogP 3.12, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cc1ccccc1-c1nnc(SCC#N)o1
InChIKey: TVINHDWQZKKDGU-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.28, ALogP 2.66, HBA 5, HBD 0, PSA 62.71, QED 0.76
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1sc2ccccc2c1Cl
InChIKey: DOTBLIPQFDRGAM-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 432.89, ALogP 3.29, HBA 6, HBD 0, PSA 80.06, QED 0.59
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccccc2)c1=O)c1ccc(Cl)cc1
InChIKey: ZUAMMHYNGMEMGE-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P55011
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.81, ALogP 2.57, HBA 7, HBD 0, PSA 82.67, QED 0.5
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3ccccc31)CCC2
InChIKey: ZOQNRQZXPOIANN-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71481 nM (pChEMBL 4.145999908447266)
Descriptors: MW 202.21, ALogP 0.6, HBA 2, HBD 0, PSA 53.88, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1
InChIKey: VWEPPKRDYZWRHT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 2.62, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3ccccc31)CCC2
InChIKey: ZOQNRQZXPOIANN-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71481 nM (pChEMBL 4.145999908447266)
Descriptors: MW 202.21, ALogP 0.6, HBA 2, HBD 0, PSA 53.88, QED 0.46
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O
InChIKey: GERHAXJHCLVDBJ-PBXXJUDPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human dipeptidyl peptidase 4 using Gly-Pro-AMC as substrate
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3ccc[nH]3)=CCC[C@@H]12
InChIKey: NNJSZZQHXOEUSF-ASNXGRPXSA-O
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP (1 to 317 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 531.73, ALogP 5.53, HBA 6, HBD 2, PSA 102.7, QED 0.23
Compound (SMILES): COC(=O)c1cn(CCN([C@]2(C(=O)O)C[C@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cn1
InChIKey: CSUSVRGINZAUKG-ABYGYWHVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Immunoblotting: Protein concentrations were measured using the Micro BCA Protein Assay Kit (Pierce/Thermo Scientific, IL). Sample buffer was mixed with 5-25 μg (G-samples) or 30 μg (NaCl and SDS samples) of the protein lysate, denatured at 96° C. for 10 min, and run on 1.5 mm 4-12% Bis-Tris gradient gels (Nupage, Invitrogen, CA), with MOPS SDS running buffer until the 37 kDa protein marker reached the bottom of the gel. All protein extracts were loaded blinded to group.SDS-PAGE and immunoblotting was performed as described in the Criterion BioRad protocol, using polyvinylidene fluoride (PVDF) membranes (GE Healthcare Life Sciences, Uppsala, Sweden). Blots were developed using the ECL Plus Western Blotting Detection System (GE Healthcare) and visualized in the Las-4000 mini from Fujifilm (Japan). Before reprobing, stripping was performed using the Restore Western Blot Stripping Buffer (21059, Thermo Scientific, IL).
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 580.06, ALogP 4.69, HBA 7, HBD 1, PSA 118.8, QED 0.27
Compound (SMILES): c1ccc2c(c1)cnn2N=C1NCCN1
InChIKey: PFTFJTOQCWYCNM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha2A adrenergic receptor expressed in CHO cells assessed as induction of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 201.23, ALogP 0.35, HBA 3, HBD 2, PSA 54.24, QED 0.7
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competition binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
InChIKey: OTHITMYLBRCVIT-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 = 251188.6 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 487.65, ALogP 7.32, HBA 4, HBD 0, PSA 24.94, QED 0.23
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCO)=C\c1sc2ccc(OC)cc2[n+]1CCO
InChIKey: RRZNZHCNPLOAIX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 485.65, ALogP 4.44, HBA 7, HBD 2, PSA 66.04, QED 0.44
Compound (SMILES): COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC
InChIKey: UZZFAUDNCIFFPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-raclopride from D2 receptor of Wistar rat striatal membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 320.63 nM (pChEMBL 6.489999771118164)
Descriptors: MW 309.41, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): OC1CCN2Cc3ccccc3N=C12
InChIKey: YIICVSCAKJMMDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 13680 nM (pChEMBL 4.860000133514404)
Descriptors: MW 188.23, ALogP 1.3, HBA 3, HBD 1, PSA 35.83, QED 0.67
Compound (SMILES): C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: JVLBPIPGETUEET-GAAHOAFPSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 356.44, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIKey: MIDUFIRTIFUTQA-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63000
Assay: Binding affinity to Rac1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.56, ALogP 5.38, HBA 7, HBD 0, PSA 64.8, QED 0.27
Compound (SMILES): CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChIKey: XGGHHHBGPSNXFE-ZSHCYNCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 282.45, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CCCN1CCN(c2ncc(CCN(C)CCCc3ccccc3)s2)CC1
InChIKey: LHFFBQAOSCEDBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293T cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 386.61, ALogP 3.78, HBA 5, HBD 0, PSA 22.61, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIKey: QJIXKBNNYAEGKH-PZJWPPBQSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 483.94, ALogP 5.49, HBA 6, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): O=C(c1ccccc1)C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1
InChIKey: CCUKDADSUYUFEE-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)- [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membrane homogenates by scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.45, ALogP 3.11, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): Clc1cccc2c1cnn2N=C1NCCN1
InChIKey: MZZKJDOJNLLGRR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha2A adrenergic receptor expressed in CHO cells assessed as induction of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 235.68, ALogP 1, HBA 3, HBD 2, PSA 54.24, QED 0.78
Compound (SMILES): Cc1cccc2cnn(N=C3NCCN3)c12
InChIKey: MRRLJQVNGWKPQF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha2A adrenergic receptor expressed in CHO cells assessed as induction of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 215.26, ALogP 0.66, HBA 3, HBD 2, PSA 54.24, QED 0.73
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(C(F)(F)F)c2)c1
InChIKey: GBPMVSCCYQKGHL-QFBILLFUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): CCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1
InChIKey: PEMSPDCFSXJZNL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 489.02, ALogP 5.83, HBA 5, HBD 2, PSA 68.18, QED 0.29
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1
InChIKey: DTZKWWOYTUJCTB-CMPLNLGQSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O
InChIKey: VJZITPJGSQKZMX-XDPRQOKASA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.47, ALogP 0.63, HBA 10, HBD 5, PSA 176.61, QED 0.33
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc(C(=O)O)cc2)CC1)Cc1cc(F)c(F)cc1F
InChIKey: NXUBRAZWHJADLI-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of dipeptidyl peptidase 4 (unknown origin)
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 463.46, ALogP 2.44, HBA 4, HBD 2, PSA 103.94, QED 0.64
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIKey: YXUPZGKORWTXID-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): O=C(Nc1ccncc1)c1sc2ccccc2c1Cl
InChIKey: VRCFEDBVJWWFKZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 288.76, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccc(F)cc12
InChIKey: QFEIUMFDMLPLHS-UHFFFAOYSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 351.45, ALogP 3.8, HBA 2, HBD 2, PSA 34.94, QED 0.42
Compound (SMILES): COc1c(O)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2
InChIKey: OEGWOBMNQDATKP-UHFFFAOYSA-O
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 4-estradiol as substrate in presence of NADP+ by HPLC analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.34, ALogP 2.79, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): O=C(Cn1ccnc1)C12CC3CC(CC(C3)C1)C2
InChIKey: BBCQJSMDKDHVKG-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
Assay: Inhibition of HO-2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.34, ALogP 2.67, HBA 3, HBD 0, PSA 34.89, QED 0.82
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(N)cc2)cc1
InChIKey: HQVVKFSXNIDTGJ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.4, ALogP 3.18, HBA 4, HBD 3, PSA 94.35, QED 0.29
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2COC2)C1
InChIKey: PZMOITHVAJIGRQ-APWZRJJASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin)
Measurement: IC50 = 468.81 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.44, ALogP 4.52, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: KOMNQBZWMCFDTQ-VIFPVBQESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 349.34, ALogP 1.42, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: HQXKXZBVTQHTEG-XSXPZCDFSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]Ac-PACAP27 from human recombinant PAC1 receptor expressed in CHO cells by gamma- counter
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 3175.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2
InChIKey: JLXTZNCTOFGHRK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes acetylthiocholine iodide as substrate by Ellman's spectrophotometry
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 562.15, ALogP 6.74, HBA 6, HBD 1, PSA 63.69, QED 0.29
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
InChIKey: FHRSHSOEWXUORL-HDJSIYSDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.37, ALogP 2.37, HBA 4, HBD 2, PSA 89.62, QED 0.62
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NC2c3ccccc3-c3ccccc32)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NCC2CCCCC2)NC(=O)c2nc1oc2C
InChIKey: DOHGPSDHRIKTDB-KBAHWNQNSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 989.1, ALogP 4.19, HBA 15, HBD 7, PSA 305.01, QED 0.07
Compound (SMILES): COc1cc2c(cc1O)CCN[C@H]2C
InChIKey: YTPRLBGPGZHUPD-ZETCQYMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CCNCc1nc2c3ccccc3ncc2n1CC(C)(C)O
InChIKey: PJUFHSKPZMMWLC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR8 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of CL075-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 56310 nM (pChEMBL 4.25)
Descriptors: MW 298.39, ALogP 2.46, HBA 5, HBD 2, PSA 62.97, QED 0.76
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1
InChIKey: OOOHDCHGOXCPHM-AZUAARDMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were utilized. (Ji, H., et al., Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. J. Med. Chem., 2009. 52(3): p. 779-97; Ji, H., et al., Exploration of the active site of neuronal nitric oxide synthase by the design and synthesis of pyrrolidinomethyl 2-aminopyridine derivatives. J. Med. Chem., 2010. 53(21): p. 7804-24.). Relative enzyme inhibition activity [%] vs. Log (inhibitor concentration [M]) correlation was analyzed by Prism using nonlinear regression method to generate IC50 value. The Ki value was calculated by IC50=Ki(1+[S]/Km).
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 353.51, ALogP 1.52, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2
InChIKey: FVTWTVQXNAJTQP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.6, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12
InChIKey: STECJAGHUSJQJN-ODICJLLRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human SP/Myc epitope-tagged muscarinic M4 receptor expressed in HEK293T cells assessed as inhibition of carbachol-induced mVenus-fused beta-arrestin2 recruitment preincubated for 15 mins followed by carbachol induction measured after 2 mins by BRET assay
Measurement: IC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CCN1/C(=C/C=C/c2oc3ccc4ccccc4c3[n+]2CC)Oc2ccc3ccccc3c21
InChIKey: OJVKTLIEOIDYQI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 433.53, ALogP 6.82, HBA 3, HBD 0, PSA 29.49, QED 0.29