lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: UIJJCFJVEWLBBB-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 538.98, ALogP 6.4, HBA 4, HBD 3, PSA 90.54, QED 0.34
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(OC)c1OC
InChIKey: KGNROINWYFINEP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.52, ALogP 3.79, HBA 6, HBD 1, PSA 94.17, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)Oc1cccnc1O
InChIKey: YCCPWEQZQVZXOB-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 = 1409.2 nM (pChEMBL 5.849999904632568)
Descriptors: MW 230.22, ALogP 2.4, HBA 4, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): CCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)cc1O
InChIKey: IBFLUSMRXQCEJN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.28, ALogP 1.53, HBA 7, HBD 1, PSA 82.81, QED 0.86
Compound (SMILES): CN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: HDGAYMVNWSXKLI-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: Luminescent Cell-Based Counter Screen to Identify Non-Cytotoxic Compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2629, AID2659]
Measurement: AC50 = 84620 nM (pChEMBL 4.070000171661377)
Descriptors: MW 226.24, ALogP 1.65, HBA 3, HBD 1, PSA 63.4, QED 0.55
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: RBKZPYOUFIPFPA-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3348 nM (pChEMBL 5.46999979019165)
Descriptors: MW 376.44, ALogP 4.18, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CCOc1ccc2noc3c2c1C(=O)c1ccccc1-3
InChIKey: UAOUQDXIWHQNEH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.27, ALogP 3.44, HBA 4, HBD 0, PSA 52.33, QED 0.56
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2c2ccccc2)ccc1O
InChIKey: SYGHMWMQMAZMDJ-STZFKDTASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.45, ALogP 6.51, HBA 6, HBD 1, PSA 75.02, QED 0.28
Compound (SMILES): Cc1cc(C)n(-c2nncc(-c3ccccc3)n2)n1
InChIKey: CDEZKXULGHHICE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.29, ALogP 2.34, HBA 5, HBD 0, PSA 56.49, QED 0.7
Compound (SMILES): c1ccc2oc(SCc3cn4ccccc4n3)nc2c1
InChIKey: OPZUGZVPWZADKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.34, ALogP 3.77, HBA 5, HBD 0, PSA 43.33, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIKey: DGYKHFZEWGHBME-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.28, ALogP 3.68, HBA 5, HBD 2, PSA 101.34, QED 0.4
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: WARFWXCNDBUQJF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.75, ALogP 3.57, HBA 4, HBD 1, PSA 75.48, QED 0.69
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@H](N)CC2
InChIKey: IRVWPZRYDQROLU-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 343.38, ALogP 2.39, HBA 6, HBD 2, PSA 91.01, QED 0.89
Compound (SMILES): Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIKey: GKOZIMWHIANJEV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 399.84, ALogP 2.34, HBA 8, HBD 1, PSA 86.99, QED 0.56
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Sc3cc(F)c(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O
InChIKey: FEAUXNFCJVPVAW-BTJKTKAUSA-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 360.89, ALogP 4.69, HBA 3, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2noc3c2CCC3)cc1
InChIKey: YDIZZWXBNGEZDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.28, ALogP 2.42, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C
InChIKey: DYFAVEUSJOCRDW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.32, ALogP 3, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCCC4)ncnc32)c1
InChIKey: GJMOXOFITBMXMF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  1020 nM (pChEMBL 5.991000175476074)
Descriptors: MW 279.35, ALogP 2.72, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CCCC(Oc1ccc(Br)cc1)c1nc2c3cc(OC)c(OC)cc3nc(S)n2n1
InChIKey: TXQUPVHAFRNVNR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.4, ALogP 5.27, HBA 8, HBD 1, PSA 70.77, QED 0.28
Compound (SMILES): COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C
InChIKey: RZUHGAKUNBFQJS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.42, ALogP 4.02, HBA 5, HBD 0, PSA 40.16, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3cccnc3s2)cc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: MRGGLPVOIYGMLU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2902 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.52, ALogP 4.24, HBA 7, HBD 1, PSA 90.41, QED 0.51
Compound (SMILES): CC(=O)c1c(C)oc(C)c1CSCc1ccc(C(=O)O)o1
InChIKey: BANBAKFJZYPYHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.36, ALogP 3.82, HBA 5, HBD 1, PSA 80.65, QED 0.82
Compound (SMILES): CCOc1cc(-c2nc(-c3ccccc3OC)no2)cc(OCC)c1OCC
InChIKey: PJPGIAYPQOPGQQ-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 384.43, ALogP 4.61, HBA 7, HBD 0, PSA 75.84, QED 0.53
Compound (SMILES): C=CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: JAPVOMNPNPQHNK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.53, ALogP 5.23, HBA 7, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): Cc1ccc(CCNC(=O)c2nnn(-c3cccc(C)c3)c2N)cc1
InChIKey: FFWOJVCSOBOCIX-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 335.41, ALogP 2.44, HBA 5, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): CC(C)c1ccc2oc(-c3ccc(NC(=O)c4nc[nH]n4)cc3)nc2c1
InChIKey: BKEXJFXCLZFGNN-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 347.38, ALogP 3.99, HBA 5, HBD 2, PSA 96.7, QED 0.58
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NN=Cc2ccc(O)cc2)cc1)c1ccccc1.[Br-]
InChIKey: QDZFRPXFRBOEDX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.39, ALogP 2.33, HBA 4, HBD 2, PSA 82.64, QED 0.31
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2ccco2)cc1
InChIKey: IUUXUQJNQPJBCJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.32, ALogP 2.82, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): COc1ccc(/C=C\C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OC
InChIKey: KVOCEKQRMUEHDD-YFHOEESVSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 40319 nM (pChEMBL 4.389999866485596)
Descriptors: MW 364.45, ALogP 3.83, HBA 4, HBD 1, PSA 52.49, QED 0.68
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1
InChIKey: GHBRCOPIOLTTKV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.5, ALogP 4.19, HBA 6, HBD 0, PSA 62.47, QED 0.4
Compound (SMILES): CCC(Sc1nc2ccccc2s1)C(=O)Nc1nnc(C)s1
InChIKey: GDWBSMRDXYCJMY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.49, ALogP 3.97, HBA 7, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)O)o1
InChIKey: FOCDGTNTBIORFS-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 13762 nM (pChEMBL 4.860000133514404)
Descriptors: MW 404.42, ALogP 5.28, HBA 5, HBD 1, PSA 89.88, QED 0.42
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)C1
InChIKey: QDHPUDXMXBDVJG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 41626.7 nM (pChEMBL 4.380000114440918)
Descriptors: MW 458.52, ALogP 2.54, HBA 7, HBD 1, PSA 110.08, QED 0.61
Compound (SMILES): O=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1
InChIKey: ZLBJEFRBAFMUAS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 4.47, HBA 8, HBD 0, PSA 76.8, QED 0.4
Compound (SMILES): CCCCn1c(SCC(=O)NC(C)CC)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: DLQUWIMWNADVMR-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.59, ALogP 3.04, HBA 7, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1
InChIKey: YXBYBXICJONGGY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.4, ALogP 4.09, HBA 5, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(F)cc1
InChIKey: XVNGOOYRULSKGT-LDADJPATSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.43, ALogP 5.35, HBA 4, HBD 1, PSA 70.93, QED 0.44
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JDZNIWUNOASRIK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 203.24, ALogP 2.43, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3F)nc2C#N)cc1OC
InChIKey: VZRIPUUFFWSBSB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.41, ALogP 3.94, HBA 7, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): CCCN1CCN(CCCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1
InChIKey: QBDBMPVHPPLYEB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.59, ALogP 3.76, HBA 5, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CCN1CCN(C(=S)c2ccc(Cl)cc2)CC1
InChIKey: QIRQGNZQWCVFAG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 268.81, ALogP 2.65, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCCCN(C)c1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: CEWROLPLHGNJSD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.44, ALogP 4.3, HBA 5, HBD 0, PSA 62.29, QED 0.81
Compound (SMILES): O=C(CCCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: MDDKUIQBOMFNMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.57, ALogP 2.86, HBA 9, HBD 3, PSA 130.75, QED 0.17
Compound (SMILES): CCCCOc1ccccc1C1C(C(=O)OC)=CN(CC)C=C1C(=O)OC
InChIKey: SHMHORUIXJUSPP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.45, ALogP 3.4, HBA 6, HBD 0, PSA 65.07, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)CC1
InChIKey: XPLWVAUSIBMBIB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 476.56, ALogP 3.67, HBA 7, HBD 1, PSA 83.71, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc(S)n2-c2ccccc2)cc1
InChIKey: LALVKWMNBBEACB-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 10063 nM (pChEMBL 5)
Descriptors: MW 267.36, ALogP 3.53, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): COc1cc(NCCCCCCCN)c2ncccc2c1.O=C(O)CCC(=O)O
InChIKey: HCDAXSNLMMWTMG-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.41, ALogP 3.56, HBA 4, HBD 2, PSA 60.17, QED 0.69
Compound (SMILES): Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: NIOQXFRLZIIVCT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 210.24, ALogP 2, HBA 4, HBD 1, PSA 56.73, QED 0.62
Compound (SMILES): CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1
InChIKey: RRPHZGUPWQGHEF-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 291.39, ALogP 4.41, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Cc1cccc(Cc2c(C)nc3c(C(=O)NCc4ccco4)cnn3c2C)c1
InChIKey: OBUVLPAOWIXQOS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cc(CN2CCCC2)c2cccnc2c1O
InChIKey: ZRJDLIPVEZBXHD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.29, ALogP 2.44, HBA 5, HBD 1, PSA 79.5, QED 0.69
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: ZWILRIIIGUBNDA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 530.37, ALogP 3.45, HBA 8, HBD 0, PSA 99.21, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1OC
InChIKey: WRIQFXLZESDFIP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.48, ALogP 5.68, HBA 5, HBD 1, PSA 84.49, QED 0.4
Compound (SMILES): CN(C)CN1CSC(=S)N(CN(C)C)C1
InChIKey: ZFFHIQSKKULCPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 248.42, ALogP 0.58, HBA 5, HBD 0, PSA 12.96, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)cc1
InChIKey: ZJZRYLBMXBZUGD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.31, ALogP 4.37, HBA 6, HBD 0, PSA 54.63, QED 0.61
Compound (SMILES): CN(C)c1ccc(/N=N\c2cccc3ccoc23)cc1
InChIKey: LHVRXAUETJRESN-ZCXUNETKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 265.32, ALogP 4.91, HBA 4, HBD 0, PSA 41.1, QED 0.63
Compound (SMILES): Cc1cccc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: KNESQAPVMXLWPV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.5, ALogP 5.25, HBA 1, HBD 3, PSA 40.18, QED 0.34
Compound (SMILES): CCOc1cccc(-c2nc3cc(C)ccc3o2)c1
InChIKey: DQAQXCOVZZTSKJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.3, ALogP 4.2, HBA 3, HBD 0, PSA 35.26, QED 0.7
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccc(O)c(O)c2)nc1-c1ccccc1
InChIKey: XVQQUFMIWRVXHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 5.04, HBA 5, HBD 3, PSA 112.28, QED 0.26
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(C)n3n2)c1
InChIKey: KGISTBTWGCVWQU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 355.39, ALogP 3.05, HBA 6, HBD 1, PSA 85.95, QED 0.73
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(Cc3ccccc3)C=C2C1=O
InChIKey: JAVLNPJIFYROSI-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 = 1119.4 nM (pChEMBL 5.949999809265137)
Descriptors: MW 514.58, ALogP 5.31, HBA 6, HBD 0, PSA 87.47, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(NC(S)=NCCc2ccc(Cl)cc2)cc1
InChIKey: VHWMYOVHNKVDMK-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.82, ALogP 4.19, HBA 3, HBD 2, PSA 67.53, QED 0.28
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: XCAWTOMXRNLGDE-FZWQGKLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 518.57, ALogP 2.09, HBA 7, HBD 0, PSA 110.29, QED 0.39
Compound (SMILES): COc1ccc(C(=O)C(OC(=O)CNC(=O)c2ccco2)c2ccccc2)cc1
InChIKey: HBZDXVPAGNVPTE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 393.4, ALogP 3.19, HBA 6, HBD 1, PSA 94.84, QED 0.47
Compound (SMILES): CO.COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(SC3=NCCS3)n2)cc1
InChIKey: USFYCQJPPFAIBJ-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 440.55, ALogP 4.57, HBA 10, HBD 2, PSA 93.55, QED 0.55
Compound (SMILES): O=C(NCc1ccco1)c1cc2c(s1)CCCCC2
InChIKey: WAVAALKDBUCDKT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 275.37, ALogP 3.54, HBA 3, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): Cc1ccc(S/C=C\C(=O)c2ccccc2)cc1
InChIKey: JIGCTQPJIYHTJG-QXMHVHEDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.35, ALogP 4.48, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CC1N(C)c2cc(NC(=O)c3ccco3)c(P(=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C
InChIKey: ILYOTFFSLIOBCU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 553.56, ALogP 4.82, HBA 7, HBD 2, PSA 130.19, QED 0.24
Compound (SMILES): Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: KOUCYDDCLWAFNL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.7, ALogP 3.4, HBA 4, HBD 2, PSA 76.46, QED 0.53
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1cccc(Cl)c1)C(C#N)=C(N)O2
InChIKey: RQDMRECGWKSRHK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 64650 nM (pChEMBL 4.190000057220459)
Descriptors: MW 376.85, ALogP 4.11, HBA 5, HBD 1, PSA 76.86, QED 0.75
Compound (SMILES): Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: MVNXSBSNUVMBEK-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 290.39, ALogP 5.27, HBA 2, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): CCc1ccc(C(C)NC(=O)c2cc(C)oc2C)cc1
InChIKey: FRCYIIOGCNMFDL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.36, ALogP 3.95, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): CC(N=C(S)NC1CCC(C(C)(C)C)CC1)c1ccccc1
InChIKey: IKWHHUWNUJJULQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 318.53, ALogP 5.23, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): CCOC(=O)C(CSCC(=O)c1ccc(Cl)cc1Cl)NC(=O)OC(C)(C)C
InChIKey: CTTMIMXUVKBPST-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.36, ALogP 4.37, HBA 6, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): Nc1cc(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc12
InChIKey: XGQWHHCZIMXNHG-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 45070 nM (pChEMBL 4.349999904632568)
Descriptors: MW 303.32, ALogP 0.92, HBA 5, HBD 3, PSA 134.76, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: AFSRQATYLSSREW-PKNBQFBNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.35, ALogP 3.67, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1nc(-c2cccs2)cs1
InChIKey: VTEZCKFNGQMWNO-GXDHUFHOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.49, ALogP 5.59, HBA 8, HBD 1, PSA 122.06, QED 0.18
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: TWDDFGUXTRUDSK-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 313.79, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccc(O)c(O)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: AOLXDXDYQASKFZ-UADVTRIOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 625.7, ALogP 4.55, HBA 7, HBD 2, PSA 112.31, QED 0.22
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])C2(c3ccc(OC)c(OC)c3)C(=O)c3ccccc3C2=O)cc1
InChIKey: XUKUGAAXOXZCIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.47, ALogP 4.09, HBA 7, HBD 0, PSA 104.97, QED 0.28
Compound (SMILES): COc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: WCYKQPXORCKWCA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.39, ALogP 3.5, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)OCc1cc(=O)oc2cc(O)ccc12
InChIKey: CPLUPJVUVTZVJN-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 397.41, ALogP 3.04, HBA 7, HBD 2, PSA 105.84, QED 0.51
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=C2\NC(=O)NC2=O)c1C
InChIKey: WYIHAUUPDQZTGK-ZROIWOOFSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.34, ALogP 2.58, HBA 3, HBD 2, PSA 63.13, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc(C3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)no2)cc1
InChIKey: NXWJYKOQIRPDQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.5, ALogP 3.92, HBA 5, HBD 0, PSA 76.3, QED 0.67
Compound (SMILES): CC(=C1C2C=CC1C1C(=O)NC(=O)C21)c1ccccc1
InChIKey: FRLZAGNPTZJUDI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.31, ALogP 2.16, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc2ccccc2c1
InChIKey: SCKYLISPOXJRGR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.4, ALogP 4.6, HBA 5, HBD 1, PSA 88.89, QED 0.24
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)cc1
InChIKey: HOVKKKSVEANXDC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.4, ALogP 3.25, HBA 6, HBD 1, PSA 77.75, QED 0.68
Compound (SMILES): Oc1cc(OCc2ccccc2)ccc1-c1[nH]ncc1-c1ccccc1
InChIKey: KICYLOMHIDJZFF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3063 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.4, ALogP 5.03, HBA 3, HBD 2, PSA 58.14, QED 0.53
Compound (SMILES): CC(C)C(=O)NC(c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1O
InChIKey: VKNRECYYHACCGX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2701 nM (pChEMBL 5.570000171661377)
Descriptors: MW 365.39, ALogP 3.71, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): Nc1nc(Cc2ccccc2)nc(Cc2ccccc2)c1-c1ccccc1
InChIKey: YYHHGERFHBNSHG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.45, ALogP 4.91, HBA 3, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CC1
InChIKey: JPJQSAUKAYGDOQ-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 283.36, ALogP 3.41, HBA 4, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1
InChIKey: LRSXGTIRCZSFBF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.36, ALogP 4.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): c1ccc2c(c1)OC[C@@H](C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-JTQLQIEISA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C(Cc3ccccc3)n3cccc3)CC2)c1C
InChIKey: LHEQXMWEIUWNSP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.53, ALogP 4.24, HBA 3, HBD 0, PSA 28.48, QED 0.66
Compound (SMILES): Cc1ccc(O)c2ncccc12
InChIKey: RPVGLMKJGQMQSN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIKey: JPPZFMHAKTTZSB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 490.59, ALogP 4.25, HBA 9, HBD 1, PSA 131.25, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N
InChIKey: FEQAQKXPWHKXDV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.59, ALogP 5.82, HBA 6, HBD 1, PSA 59.22, QED 0.45