lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NCc4ccc5c(c4)OCO5)oc3nc2c1
InChIKey: KWWHBTCNWXQGEE-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  12474 nM (pChEMBL 4.9039998054504395)
Descriptors: MW 360.37, ALogP 3.95, HBA 5, HBD 1, PSA 73.59, QED 0.6
Compound (SMILES): Cc1ccc(Cn2cnc3ccccc32)cc1
InChIKey: VFOIZTXAWSHNLR-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 222.29, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C1CCCCC1
InChIKey: XZBRFMSSDZJOOT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.83, ALogP 4.71, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): COc1cc(/C=C2\SC(=N)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1O
InChIKey: HIWBRHNPKYABSM-CQRAXGMXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.41, ALogP 3.19, HBA 8, HBD 2, PSA 101.31, QED 0.76
Compound (SMILES): N#CC1=C(N)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1
InChIKey: KDQWWGMMRQXERG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.31, ALogP 2.91, HBA 4, HBD 1, PSA 79.35, QED 0.94
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccc(Cl)cc1
InChIKey: XKXHFVMQJWWIPG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 367.79, ALogP 3.89, HBA 5, HBD 1, PSA 85.09, QED 0.76
Compound (SMILES): COCCN=C(S)N1CCC(c2nc(-c3ccc(N(C)C)cc3)no2)CC1
InChIKey: IMUVGKYUVQLSJZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.53, ALogP 2.91, HBA 6, HBD 1, PSA 66.99, QED 0.35
Compound (SMILES): O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCC1
InChIKey: UHOJYDWGFYKRCS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.45, ALogP 3.44, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1cc(C)n(-c2nnc(NC34CC5CC(CC(C5)C3)C4)nn2)n1
InChIKey: MZJQFYGLAXOAGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.42, ALogP 2.45, HBA 7, HBD 1, PSA 81.41, QED 0.93
Compound (SMILES): CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2C(C)(C)C)CC1
InChIKey: SUCCGCXLAVVJOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.52, ALogP 3.32, HBA 6, HBD 0, PSA 50.08, QED 0.84
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: RRPDWGBBGQZAPA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): Cc1cccc(OP(=O)(Oc2ccccc2)OC(c2ccccc2)C(F)(F)F)c1
InChIKey: NJUYNBCHRXCGCK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.34, ALogP 6.88, HBA 4, HBD 0, PSA 44.76, QED 0.39
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)n1
InChIKey: XQXKZOLPDGSRDO-QGOAFFKASA-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 = 60420 nM (pChEMBL 4.21999979019165)
Descriptors: MW 482.53, ALogP 3.88, HBA 9, HBD 3, PSA 121.2, QED 0.23
Compound (SMILES): c1ccc2c(c1)OCC(c1nnc3sc(-c4cnccn4)nn13)O2
InChIKey: LGNWONICJIZQIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.35, ALogP 2.16, HBA 9, HBD 0, PSA 87.32, QED 0.55
Compound (SMILES): Cc1csc2ncc(C(=O)NC(C)c3ccccc3)c(=O)n12
InChIKey: NMZMGSFXGCZTEL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.38, ALogP 2.56, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3nc(O)cc(C(=O)OC(C)C(=O)Nc4ccc([N+](=O)[O-])cc4)c3c2)c1
InChIKey: NAFFXJIRYIJLSO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 550.55, ALogP 4.14, HBA 9, HBD 3, PSA 177.83, QED 0.17
Compound (SMILES): Cc1csc(NC(=O)c2ccc(N3CCCC3=O)cc2)n1
InChIKey: QZMBEWPNZAYGHO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.37, ALogP 2.83, HBA 4, HBD 1, PSA 62.3, QED 0.95
Compound (SMILES): O=C(c1ccco1)c1coc2c1cc(O)c1ccccc12
InChIKey: VPBFJKVUERJIDN-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.26, ALogP 4.12, HBA 4, HBD 1, PSA 63.58, QED 0.56
Compound (SMILES): CCOc1ccc(CCNC(=O)c2oc3c(c2C)-c2n[nH]cc2CC3)cc1OCC
InChIKey: BRXUJTWLCXWMNW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.49, ALogP 3.85, HBA 5, HBD 2, PSA 89.38, QED 0.59
Compound (SMILES): Cc1ccc(Cn2ncc3c(N4CCN(c5ccccc5C)CC4)ncnc32)cc1
InChIKey: QFKWGNHOYQRRKI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 398.51, ALogP 3.82, HBA 6, HBD 0, PSA 50.08, QED 0.52
Compound (SMILES): O=C(c1ccco1)c1cn(Cc2ccccc2Cl)c2ccccc12
InChIKey: NIMITGGTERMEGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.79, ALogP 5.17, HBA 3, HBD 0, PSA 35.14, QED 0.48
Compound (SMILES): COC(=O)c1ccc2nc(-c3cccc(N)c3)cn2c1
InChIKey: NPXMRZXPVGXVFP-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 267.29, ALogP 2.37, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1
InChIKey: PORKINHGDKZPQZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.48, ALogP 3.59, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2cccc(Cl)c2)cc1
InChIKey: BISMJKPQMSNGKG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.84, ALogP 4.73, HBA 5, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): C=CCNc1nnc(SC2CC(=O)N(c3ccc(OCCC)cc3)C2=O)s1
InChIKey: GBNYOTNRIXRCQA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.52, ALogP 3.35, HBA 8, HBD 1, PSA 84.42, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Cc2ccccn2)c(O)c1
InChIKey: WNDVAZRXXWGYGI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.27, ALogP 2.14, HBA 5, HBD 1, PSA 76.49, QED 0.52
Compound (SMILES): CNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: SJRLELBWVYHFNK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.53, ALogP 3.53, HBA 6, HBD 2, PSA 66.85, QED 0.61
Compound (SMILES): CCn1c(=O)cc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc21
InChIKey: ZCLSSFKAYWXDHY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.51, ALogP 2.69, HBA 6, HBD 0, PSA 75.76, QED 0.59
Compound (SMILES): CCCCN(C)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: GTCJJGQHMDKDLG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 538.71, ALogP 3.62, HBA 6, HBD 1, PSA 91.72, QED 0.38
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2-c2ccccc2)nn1C
InChIKey: ZAYCLKKLFNIJAG-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 < 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 305.79, ALogP 2.92, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: IQPWLJMUWRXBQM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 1.92, HBA 6, HBD 2, PSA 74.27, QED 0.86
Compound (SMILES): Cc1oc(-c2cc(Cl)cc(Cl)c2)cc1C(=O)NCCc1ccccc1
InChIKey: SEKJOKMFJROOIY-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 = 2569 nM (pChEMBL 5.590000152587891)
Descriptors: MW 374.27, ALogP 5.53, HBA 2, HBD 1, PSA 42.24, QED 0.64
Compound (SMILES): CCc1nc(OCc2ccco2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
InChIKey: OLNQFOYMYUKHET-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.48, ALogP 4.83, HBA 7, HBD 0, PSA 70.27, QED 0.49
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C(S)Nc2cccc(Cl)c2)c(C)c1
InChIKey: NTIYTXBBSMHRRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 506.01, ALogP 5.39, HBA 6, HBD 4, PSA 125.73, QED 0.11
Compound (SMILES): CN1CCN(Cn2cc(/C=C/C(=O)c3ccccc3)c3ccccc32)CC1
InChIKey: XYFKJAJAPHELHU-VAWYXSNFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.47, ALogP 3.74, HBA 4, HBD 0, PSA 28.48, QED 0.51
Compound (SMILES): CC(C)CNC(=O)c1noc2c1CCCC2
InChIKey: YUBHAJOUVSYMHJ-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 222.29, ALogP 1.94, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2nc1O
InChIKey: QMOHXGDBUVALDH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.62, ALogP 4.26, HBA 10, HBD 1, PSA 106.26, QED 0.33
Compound (SMILES): Oc1nc(Cn2nnc(-c3ccccc3)n2)nc2scc(-c3ccccc3)c12
InChIKey: YRQAHIGGASPYJP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.44, ALogP 3.77, HBA 8, HBD 1, PSA 89.61, QED 0.51
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O
InChIKey: UPSKARHBPLACFI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.47, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Cl)cc1
InChIKey: SEGOWRUWFNZQGT-NDENLUEZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.8, ALogP 4.84, HBA 5, HBD 0, PSA 81.03, QED 0.43
Compound (SMILES): Cc1cc(O)nc(NN=C(CC(C)C)CC(C)C)n1
InChIKey: QEUZYIOHMKQOBD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.37, ALogP 3.35, HBA 5, HBD 2, PSA 70.4, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZCZDNKLEODZUQD-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 355.46, ALogP 2.96, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: FPRLCCOPYOMPDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.49, ALogP 2.57, HBA 7, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): CCCCOc1ccc(OC(=O)c2cccnc2)cc1
InChIKey: NFXUTYTVXGFJBX-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.32, ALogP 3.48, HBA 4, HBD 0, PSA 48.42, QED 0.46
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)cn1
InChIKey: NOMKBJPDKQEBCC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.72, ALogP 3.6, HBA 5, HBD 0, PSA 93.41, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1)c1ccco1
InChIKey: UYVYTUNIMUVWNT-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 354.37, ALogP 5.49, HBA 4, HBD 1, PSA 68.27, QED 0.46
Compound (SMILES): CCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C
InChIKey: YAAMNLCEBZWTBX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.39, ALogP 3.56, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1C
InChIKey: AKRDZRNQLFXXOO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.49, ALogP 3.39, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIKey: QOWGMCXQCWRTDH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.5, ALogP 3.41, HBA 7, HBD 1, PSA 126.93, QED 0.76
Compound (SMILES): Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: HMDFUTVZBMXLPV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.89, ALogP 5.57, HBA 6, HBD 1, PSA 85.32, QED 0.39
Compound (SMILES): CN(C)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2c1
InChIKey: POFQIYPMXBAUKU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 391.38, ALogP -2.27, HBA 10, HBD 5, PSA 164.8, QED 0.29
Compound (SMILES): COC(=O)CCC(NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C)C(=O)OC
InChIKey: XSKYFPLGUZZMGD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.41, ALogP 2.25, HBA 8, HBD 1, PSA 113.3, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccccc1Cl
InChIKey: GGTATBDKJAEPPE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.73, ALogP 3.11, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: YCKZTCMZVWDRIT-CCEZHUSRSA-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 458.54, ALogP 4.15, HBA 5, HBD 2, PSA 107.08, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccco3)C(=N)N12
InChIKey: BLSTVPWBRJQJEO-GNPCJPGPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2835.64 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.42, ALogP 2.55, HBA 6, HBD 1, PSA 103.8, QED 0.81
Compound (SMILES): Cc1cc(C)c(O)c(-c2[nH]nc3c2C(c2cccc(O)c2)N(Cc2ccco2)C3=O)c1
InChIKey: JVHUOUBLPPAFBX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.45, ALogP 4.44, HBA 5, HBD 3, PSA 102.59, QED 0.46
Compound (SMILES): Oc1ccccc1CNc1ccc(Br)cn1
InChIKey: NXDBWODEYYDQSG-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 279.14, ALogP 3.16, HBA 3, HBD 2, PSA 45.15, QED 0.91
Compound (SMILES): CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCc1ccccc1
InChIKey: KSNLKMALODNDCO-GZTJUZNOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.38, ALogP 3.98, HBA 5, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): O=C1CSC2=NCN(c3ccc4c(c3)OCO4)CN12
InChIKey: WSJOSFFMNCXECR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.31, ALogP 1.08, HBA 6, HBD 0, PSA 54.37, QED 0.77
Compound (SMILES): O=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: HUQICFFPOZJAEC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.59, ALogP 3.07, HBA 6, HBD 2, PSA 87.63, QED 0.75
Compound (SMILES): CN(C)c1ccc(CC(=O)c2nc3ccccc3s2)cc1
InChIKey: KNYPOYUCNMSPSA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2727.37 nM (pChEMBL 5.559999942779541)
Descriptors: MW 296.4, ALogP 3.79, HBA 4, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): O=C(/C=C/c1nc2ccccc2s1)N1CCCCCC1
InChIKey: PCQHZNNHFKREMQ-MDZDMXLPSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71455 nM (pChEMBL 4.145999908447266)
Descriptors: MW 286.4, ALogP 3.71, HBA 3, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccccc1Oc1ccc(Cl)c2cccnc12
InChIKey: NSBODPGTENPZQR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.7, ALogP 4.59, HBA 4, HBD 0, PSA 65.26, QED 0.52
Compound (SMILES): NC(=O)CN(c1ccccc1)C1SC(=O)N(Cc2ccccc2)C1=O
InChIKey: WWMJBWYJNHKKKG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 355.42, ALogP 2.2, HBA 5, HBD 1, PSA 83.71, QED 0.86
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)c1nc2ccccc2o1
InChIKey: CFDDPWMQEGRXQB-FMIVXFBMSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.27, ALogP 3.6, HBA 4, HBD 1, PSA 70.05, QED 0.72
Compound (SMILES): Cc1cc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)n2ncnc2n1
InChIKey: CNOBNTOWMSFQJE-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 418.93, ALogP 4, HBA 6, HBD 0, PSA 49.56, QED 0.5
Compound (SMILES): Clc1ccc(NNc2ccnc3cc(Cl)ccc23)cc1
InChIKey: APYPUPVDWPBLFZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.18, ALogP 4.98, HBA 3, HBD 2, PSA 36.95, QED 0.67
Compound (SMILES): CCCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccccc1
InChIKey: WDPCUABBFTUIEB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.51, ALogP 6.28, HBA 4, HBD 1, PSA 41.57, QED 0.31
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(C)c(Br)c1
InChIKey: KPCFIFMDHBMEAA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.23, ALogP 2.67, HBA 5, HBD 1, PSA 83.41, QED 0.65
Compound (SMILES): CCOc1ccc(C(Nc2ccc(C)cc2)P2(=O)OCC(C)(C)CO2)cc1
InChIKey: FFXJVVXIEQNIFP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.43, ALogP 5.77, HBA 5, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: DZBVIUGQJDFAKN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.53, ALogP 3.09, HBA 6, HBD 2, PSA 102.96, QED 0.68
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)sc2c1CCC2
InChIKey: JMCFWAQEGQCCDI-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 465.56, ALogP 3.91, HBA 8, HBD 2, PSA 116.04, QED 0.4
Compound (SMILES): O=C1CC(c2cccs2)Sc2nc3ccccc3n21
InChIKey: YPNVMTXOCFYHSH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.38, ALogP 3.98, HBA 5, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CSc1nc(N)nc(-c2cccs2)c1C#N
InChIKey: ZOPLPOZQZUWQFF-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 248.34, ALogP 2.38, HBA 6, HBD 1, PSA 75.59, QED 0.65
Compound (SMILES): Nc1ccc2nc3c(O)nc(S)nc3nc2c1
InChIKey: KHHHKNMMGYDLJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.27, ALogP 1.15, HBA 7, HBD 3, PSA 97.81, QED 0.24
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21
InChIKey: MHNFSROSKWLWGW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.41, ALogP 2.65, HBA 5, HBD 0, PSA 73.82, QED 0.66
Compound (SMILES): N#C/C(=C\c1c[nH]nc1-c1ccccc1)C(=O)NC1CCCCCC1
InChIKey: YGPVBGBYYMWESK-FOWTUZBSSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.42, ALogP 3.82, HBA 3, HBD 2, PSA 81.57, QED 0.51
Compound (SMILES): Cc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccccc1
InChIKey: HAPYROIOHCIAAV-UNOMPAQXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.41, ALogP 3.35, HBA 5, HBD 1, PSA 84.55, QED 0.55
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=S
InChIKey: XJCMZVCKWGGFDQ-VBKFSLOCSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.52, ALogP 3.44, HBA 5, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1CCCN(c2nc3ccsc3c(=O)s2)C1
InChIKey: PGNGEJNJZPRXOZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.5, ALogP 3.39, HBA 6, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2ccc(OC)c(Cl)c2)c1
InChIKey: XHXLTMOXHZRJJT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.74, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1C
InChIKey: JLOJSXAPTCXIKQ-MOSHPQCFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.4, ALogP 3.99, HBA 4, HBD 0, PSA 50.49, QED 0.68
Compound (SMILES): Cc1ccc(NC2=Nc3ccccc3CS2)cc1
InChIKey: WAIDGCCWBIIWOI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 254.36, ALogP 4.34, HBA 3, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2)ccc1Cl
InChIKey: OWGJZDPJTNDBJE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 452.32, ALogP 4.45, HBA 5, HBD 2, PSA 97.39, QED 0.54
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3cccnc3)C(=O)Nc3ccccc3OC)cc2c1
InChIKey: UIKYCVTWFQKQOZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.52, ALogP 4.98, HBA 6, HBD 2, PSA 96.81, QED 0.39
Compound (SMILES): O=C1NC(c2ccc3c(c2)OCO3)Nc2ccccc21
InChIKey: OLCOKGUYNHCXJC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.27, ALogP 2.27, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1
InChIKey: WUTHILHWWWFWPW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.4, ALogP 3.36, HBA 4, HBD 1, PSA 60.69, QED 0.85
Compound (SMILES): CCCCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: FXIYVWXCOHHGFH-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 309.37, ALogP 4.41, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): CCCOc1ccc(-c2nc(OC)c3ccccc3n2)cc1
InChIKey: YWKHKRITRQRVIW-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.35, ALogP 4.09, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)cc1c32
InChIKey: LAMFLBUXIPOABX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.5, ALogP 4.61, HBA 3, HBD 0, PSA 40.62, QED 0.69