lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): CCOc1ccc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1
InChIKey: AKVDNAPAHBKDSU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.41, ALogP 4.04, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C/C=C2\C=CN(CC)c3ccccc32)SC1=S
InChIKey: OUISGIHZLXBQHG-AJVLGPTGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.49, ALogP 4.19, HBA 4, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): C=CC[n+]1c(-c2ccc(C)cc2)csc1NNC(=O)Nc1ccccc1.[Br-]
InChIKey: HYDFSKIMTJVLPG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 365.48, ALogP 4.35, HBA 3, HBD 3, PSA 57.04, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1
InChIKey: PATLRCDVWWHKOB-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 422.51, ALogP 3.34, HBA 7, HBD 1, PSA 100.1, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 621 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): Cc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1
InChIKey: YJLAKYOPKSHMMJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 40280 nM (pChEMBL 4.389999866485596)
Descriptors: MW 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: XHNFURAQPBTAFS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 251.29, ALogP 2.73, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: DOOUQJWJCXODNY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.4, ALogP 2.87, HBA 8, HBD 0, PSA 116.26, QED 0.3
Compound (SMILES): c1cc2c[nH]nc2cc1NC1CCCCCC1
InChIKey: FQVOTPQJHZEYQL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.33, ALogP 3.7, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: YJQDXDKGJBHLTI-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): CCOC(=O)NC1(Nc2ccc(Cl)cn2)Oc2ccccc2O1
InChIKey: SLFJWBYSKUDTQA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.75, ALogP 2.98, HBA 6, HBD 2, PSA 81.71, QED 0.84
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: IWARXNINJLAYLK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.59, ALogP 4.74, HBA 5, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: HCTMUFYOHODCEF-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 460.44, ALogP 4.53, HBA 8, HBD 1, PSA 115.24, QED 0.42
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 7001 nM (pChEMBL 5.159999847412109)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: LRPXOVKZJSLAFG-ATVHPVEESA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 418.41, ALogP 3.28, HBA 6, HBD 1, PSA 98.08, QED 0.3
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: LLQDLOAMOQIOGT-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 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: KDGFUSZPPZFVQQ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 553.44, ALogP 5.83, HBA 7, HBD 1, PSA 107.09, QED 0.27
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: FOUCUCMUTILNFC-ZJMWYTODSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 24170 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.52, ALogP 3.18, HBA 9, HBD 1, PSA 129.3, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: QMDDTWGQSBYSAK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.32, ALogP 2.63, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1
InChIKey: FPGYLAGRFVONHJ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  6940 nM (pChEMBL 5.158999919891357)
Descriptors: MW 466.5, ALogP 4.9, HBA 7, HBD 1, PSA 100.53, QED 0.4
Compound (SMILES): Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: PZHGBWKPRMYCEF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1
InChIKey: TXOAAFVHJAZXAJ-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 284.7, ALogP 3.23, HBA 3, HBD 0, PSA 46.67, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): CCOc1ccc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1
InChIKey: AKVDNAPAHBKDSU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.41, ALogP 4.04, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): C=CC[n+]1c(-c2ccc(C)cc2)csc1NNC(=O)Nc1ccccc1.[Br-]
InChIKey: HYDFSKIMTJVLPG-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 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.48, ALogP 4.35, HBA 3, HBD 3, PSA 57.04, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1
InChIKey: PATLRCDVWWHKOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.51, ALogP 3.34, HBA 7, HBD 1, PSA 100.1, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): Cc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1
InChIKey: YJLAKYOPKSHMMJ-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 = 20250 nM (pChEMBL 4.690000057220459)
Descriptors: MW 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: XHNFURAQPBTAFS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 251.29, ALogP 2.73, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: DOOUQJWJCXODNY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.4, ALogP 2.87, HBA 8, HBD 0, PSA 116.26, QED 0.3
Compound (SMILES): c1cc2c[nH]nc2cc1NC1CCCCCC1
InChIKey: FQVOTPQJHZEYQL-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 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 229.33, ALogP 3.7, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: YJQDXDKGJBHLTI-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): CCOC(=O)NC1(Nc2ccc(Cl)cn2)Oc2ccccc2O1
InChIKey: SLFJWBYSKUDTQA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.75, ALogP 2.98, HBA 6, HBD 2, PSA 81.71, QED 0.84
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: IWARXNINJLAYLK-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 = 6839 nM (pChEMBL 5.170000076293945)
Descriptors: MW 494.59, ALogP 4.74, HBA 5, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: HCTMUFYOHODCEF-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 Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 35252 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.44, ALogP 4.53, HBA 8, HBD 1, PSA 115.24, QED 0.42
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine)
Measurement: IC50 = 22442 nM (pChEMBL 4.650000095367432)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: LRPXOVKZJSLAFG-ATVHPVEESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.41, ALogP 3.28, HBA 6, HBD 1, PSA 98.08, QED 0.3
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: LLQDLOAMOQIOGT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: KDGFUSZPPZFVQQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  75370 nM (pChEMBL 4.123000144958496)
Descriptors: MW 553.44, ALogP 5.83, HBA 7, HBD 1, PSA 107.09, QED 0.27
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(SCc4ccco4)o3)C(=O)N=C2S1
InChIKey: FOUCUCMUTILNFC-ZJMWYTODSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 450.52, ALogP 3.18, HBA 9, HBD 1, PSA 129.3, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: QMDDTWGQSBYSAK-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 470.32, ALogP 2.63, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1
InChIKey: FPGYLAGRFVONHJ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  8980 nM (pChEMBL 5.046999931335449)
Descriptors: MW 466.5, ALogP 4.9, HBA 7, HBD 1, PSA 100.53, QED 0.4
Compound (SMILES): Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: PZHGBWKPRMYCEF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1
InChIKey: TXOAAFVHJAZXAJ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.7, ALogP 3.23, HBA 3, HBD 0, PSA 46.67, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 531.62 nM (pChEMBL 6.269999980926514)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): CCOc1ccc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1
InChIKey: AKVDNAPAHBKDSU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.41, ALogP 4.04, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1
InChIKey: PATLRCDVWWHKOB-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.51, ALogP 3.34, HBA 7, HBD 1, PSA 100.1, QED 0.54
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: PUBCHEM_BIOASSAY: Alpha-synuclein ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3151.37 nM (pChEMBL 5.5)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8480 nM (pChEMBL 5.072000026702881)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): Cc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1
InChIKey: YJLAKYOPKSHMMJ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: XHNFURAQPBTAFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 251.29, ALogP 2.73, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccc(OC(=O)c2ccco2)cc1
InChIKey: DOOUQJWJCXODNY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.4, ALogP 2.87, HBA 8, HBD 0, PSA 116.26, QED 0.3
Compound (SMILES): c1cc2c[nH]nc2cc1NC1CCCCCC1
InChIKey: FQVOTPQJHZEYQL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 229.33, ALogP 3.7, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-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 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): CCOC(=O)NC1(Nc2ccc(Cl)cn2)Oc2ccccc2O1
InChIKey: SLFJWBYSKUDTQA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.75, ALogP 2.98, HBA 6, HBD 2, PSA 81.71, QED 0.84
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: IWARXNINJLAYLK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.59, ALogP 4.74, HBA 5, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: HCTMUFYOHODCEF-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 17158 nM (pChEMBL 4.769999980926514)
Descriptors: MW 460.44, ALogP 4.53, HBA 8, HBD 1, PSA 115.24, QED 0.42
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate transport preincubated for 10 mins prior to ATP addition measured after 15 mins in presence of [3H]-taurocholate by topcount based membrane vesicle transport assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: LRPXOVKZJSLAFG-ATVHPVEESA-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 418.41, ALogP 3.28, HBA 6, HBD 1, PSA 98.08, QED 0.3
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: KDGFUSZPPZFVQQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 553.44, ALogP 5.83, HBA 7, HBD 1, PSA 107.09, QED 0.27
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: QMDDTWGQSBYSAK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.32, ALogP 2.63, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1
InChIKey: FPGYLAGRFVONHJ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  19700 nM (pChEMBL 4.705999851226807)
Descriptors: MW 466.5, ALogP 4.9, HBA 7, HBD 1, PSA 100.53, QED 0.4
Compound (SMILES): Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: PZHGBWKPRMYCEF-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 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1
InChIKey: TXOAAFVHJAZXAJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 284.7, ALogP 3.23, HBA 3, HBD 0, PSA 46.67, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): Cc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1
InChIKey: YJLAKYOPKSHMMJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 65127 nM (pChEMBL 4.190000057220459)
Descriptors: MW 322.36, ALogP 2.28, HBA 5, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: XHNFURAQPBTAFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.29, ALogP 2.73, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): c1cc2c[nH]nc2cc1NC1CCCCCC1
InChIKey: FQVOTPQJHZEYQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.33, ALogP 3.7, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-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 = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: IWARXNINJLAYLK-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 = 17866 nM (pChEMBL 4.75)
Descriptors: MW 494.59, ALogP 4.74, HBA 5, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: HCTMUFYOHODCEF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 460.44, ALogP 4.53, HBA 8, HBD 1, PSA 115.24, QED 0.42
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49