lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1
InChIKey: DMCCLJBMHCYJKH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.35, ALogP 2.16, HBA 6, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
InChIKey: BOABDDONSPMESK-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 443.46, ALogP 3.7, HBA 8, HBD 2, PSA 117.43, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)CC1
InChIKey: FIZIZBXTOLZNCZ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.54, ALogP 3.92, HBA 6, HBD 0, PSA 67.67, QED 0.54
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nnc(C)s2)o1
InChIKey: ACVXRKPGXVRBGS-AATRIKPKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 249.29, ALogP 2.4, HBA 5, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): O=c1sc(Nc2ccccc2)nc2ccsc12
InChIKey: SPBAOJXNJONGSC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.34, ALogP 3.46, HBA 5, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1ccc2nc(SCC(=O)NCc3ccco3)c(C#N)cc2c1
InChIKey: DSWJAENLAWQJFP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.4, ALogP 3.42, HBA 5, HBD 1, PSA 78.92, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: HBESTCBHMTZDAB-YRNVUSSQSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 400.5, ALogP 2.96, HBA 5, HBD 2, PSA 68.82, QED 0.52
Compound (SMILES): CCCCCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: PQHPEZGPBYVHKU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.39, ALogP 3.92, HBA 4, HBD 1, PSA 59.29, QED 0.7
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)Nc1ccc2ccccc2c1
InChIKey: GORLYADHVAVGDT-CYVLTUHYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.44, ALogP 4.97, HBA 4, HBD 1, PSA 69.27, QED 0.52
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)N3CCCc4ccccc43)o2)cc1
InChIKey: FLBWCVRFQAHLMT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.4, ALogP 4.74, HBA 3, HBD 0, PSA 50.52, QED 0.64
Compound (SMILES): Nc1c(-c2cccc(Cl)c2)cnn1-c1cccc(C(F)(F)F)c1
InChIKey: SSEDHWCSGXSQLK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.73, ALogP 4.79, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc3C)cs2)cc1
InChIKey: LINNYWBMZYWEBU-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 451.53, ALogP 5.79, HBA 8, HBD 2, PSA 110.05, QED 0.28
Compound (SMILES): CCCNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HJUOHTKLPWULTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.83, ALogP 2.16, HBA 6, HBD 1, PSA 89.02, QED 0.9
Compound (SMILES): CCCc1cc(O)n2c(n1)nc1ccccc12
InChIKey: QLWZYIIEGGTQMC-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 227.27, ALogP 2.54, HBA 4, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): COc1ccccc1/C=C1/SC(=O)N(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O
InChIKey: HAVSERRXNUTQFW-XMHGGMMESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 544.64, ALogP 4.02, HBA 9, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)cc1
InChIKey: DENKAGNNYVMEJL-XYOKQWHBSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 341.28, ALogP 2.16, HBA 6, HBD 1, PSA 122.76, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)sc(C(=O)N(C)C)c1C
InChIKey: MKNXWHGPDGQXLS-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 589.1, ALogP 4.67, HBA 10, HBD 1, PSA 123.74, QED 0.17
Compound (SMILES): CCSc1ccccc1C(=O)n1nnc2ccccc21
InChIKey: PAADVYQHTJOJPN-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 283.36, ALogP 3.23, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): O=C(Nc1cc2c3c(c1)C1CCCC1CN3CC1CCCC21)c1ccc([N+](=O)[O-])cc1
InChIKey: DVVOTUXKOYRRNA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.51, ALogP 5.45, HBA 4, HBD 1, PSA 75.48, QED 0.53
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIKey: LYDIMBYXENDLMY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 373.48, ALogP 5.27, HBA 3, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): CCCCCCCCc1n[nH]c(S)n1
InChIKey: OTAAOINHVFMIDG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 213.35, ALogP 3, HBA 3, HBD 2, PSA 41.57, QED 0.54
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCCC1
InChIKey: XMEGRSLAYKPQQY-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 370.5, ALogP 3.71, HBA 6, HBD 0, PSA 51.02, QED 0.64
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)n1
InChIKey: CHNIQWINVIPUAO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.03, ALogP 3.68, HBA 7, HBD 1, PSA 101.49, QED 0.47
Compound (SMILES): O=Cc1sc(Nc2ccccc2)nc1Cl
InChIKey: DASSFVQGPUWYCE-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 238.7, ALogP 3.35, HBA 4, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)C(=O)c1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ONJTZVXDJCRNID-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 343.27, ALogP 2.74, HBA 5, HBD 3, PSA 125.33, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CC/C(=C/c1ccco1)C2=O
InChIKey: DSQUEWQBEMJORZ-BENRWUELSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 254.28, ALogP 3.5, HBA 3, HBD 0, PSA 39.44, QED 0.77
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccc3c[nH]nc3c2)cc1
InChIKey: QQLNYPYBEOSBSO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.37, ALogP 3.9, HBA 2, HBD 3, PSA 53.07, QED 0.38
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccccn4)cc23)c1
InChIKey: ZCXNBIFNYDXBBK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.46, ALogP 3.64, HBA 6, HBD 1, PSA 69.04, QED 0.58
Compound (SMILES): NC(=O)SCC(=O)Nc1ccccc1C(=O)O
InChIKey: NWUAPELPCMQTDN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 254.27, ALogP 1.14, HBA 4, HBD 3, PSA 109.49, QED 0.75
Compound (SMILES): Cc1cc(O)nc(SCc2nc3ccccc3n2Cc2ccccc2)n1
InChIKey: BMJMRZMZAXIQBU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.46, ALogP 4.18, HBA 6, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: RVNVBPMAPWNNBM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.59, ALogP 2.58, HBA 5, HBD 2, PSA 115.89, QED 0.62
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCCOc3ccccc3)nc(N3CCOCC3)c2CO1
InChIKey: VEHUXZJCQVAXBE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 425.55, ALogP 3.81, HBA 7, HBD 0, PSA 67.61, QED 0.51
Compound (SMILES): CCCCOc1[nH]cnc2c3ccccc3nc1-2
InChIKey: SXTFRJHIQBGQEV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.29, ALogP 3.24, HBA 3, HBD 1, PSA 50.8, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QXPLTVAEUPLTJT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.62, ALogP 5.57, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2cccs2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: FAMKTXRFSGOAAK-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 46519 nM (pChEMBL 4.329999923706055)
Descriptors: MW 470.55, ALogP 5.14, HBA 6, HBD 1, PSA 87.79, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1
InChIKey: GYIDEMIYLSMCMO-JAIQZWGSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.42, ALogP 3.47, HBA 7, HBD 0, PSA 91.79, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: NKKCXBGEIIUTCG-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 348.43, ALogP 4.79, HBA 4, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: CZMWCORXKCJLBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.56, ALogP 2.32, HBA 9, HBD 1, PSA 111.47, QED 0.48
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)Nc1ccc(O)cc1
InChIKey: GQKVRYWUOWUREW-ACCUITESSA-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 339.35, ALogP 2.37, HBA 6, HBD 2, PSA 98.73, QED 0.5
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)n1
InChIKey: HYALETWBHGSDOP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.75, ALogP 2.94, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): O=C(O)c1cccc(-n2cccc2C=C2C(=O)c3ccccc3C2=O)c1
InChIKey: RFGXPLJCJDNKKF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.34, ALogP 3.64, HBA 4, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC
InChIKey: BCBDROXBMRHYCN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.39, ALogP 4.05, HBA 6, HBD 0, PSA 57.38, QED 0.64
Compound (SMILES): CCC(NCc1ccc(F)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: CNUHPUCRBCOVNZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.34, ALogP 1.63, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): O=C(NNc1cc(Br)c(O)c(Br)c1)c1ccccc1
InChIKey: CHQWSTWLMNEQBG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.04, ALogP 3.67, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)NCCCCN=C(N)N
InChIKey: LTLYEAJONXGNFG-HBNTYKKESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 357.41, ALogP -1.46, HBA 5, HBD 5, PSA 172.43, QED 0.13
Compound (SMILES): CC(=O)CC1(OC(C)=O)C(=O)N(C)c2ccccc21
InChIKey: UUOCWINRTUMHAS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.28, ALogP 1.4, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): O=C(C[n+]1nc(CNc2ccc(Br)cc2)n2c1CCCCC2)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: CBEDGPUOOSPJRZ-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 485.36, ALogP 4.06, HBA 6, HBD 1, PSA 93.94, QED 0.24
Compound (SMILES): Cc1cc(SC#N)cc(C)c1NC(=O)CCl
InChIKey: OCBBHLKACGBRNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.74, ALogP 3.05, HBA 3, HBD 1, PSA 52.89, QED 0.51
Compound (SMILES): COC(=O)c1ccc(Cn2cc(/C=C\[N+](=O)[O-])c3ccccc32)o1
InChIKey: MFXOUOVUVYSRJD-HJWRWDBZSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6726 nM (pChEMBL 5.171999931335449)
Descriptors: MW 326.31, ALogP 3.32, HBA 6, HBD 0, PSA 87.51, QED 0.41
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)N3N=C(C(F)F)CC3(O)C(F)F)c2)c(C)c1[N+](=O)[O-]
InChIKey: WOFLWSBQSUTCHE-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 443.36, ALogP 2.88, HBA 7, HBD 1, PSA 113.86, QED 0.42
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C\c3ccco3)S2)cc1
InChIKey: RMTRZFKBZZCZDN-UKTHLTGXSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.34, ALogP 3.67, HBA 4, HBD 1, PSA 54.6, QED 0.85
Compound (SMILES): COC(C/C=C/C(=O)COCc1ccccc1)OC
InChIKey: XIUWTOIXOGOCCZ-RMKNXTFCSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 264.32, ALogP 2.34, HBA 4, HBD 0, PSA 44.76, QED 0.51
Compound (SMILES): COC(=O)c1oc2ccc(OC)cc2c1N
InChIKey: AWDFMQCVWGJQCY-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 221.21, ALogP 1.81, HBA 5, HBD 1, PSA 74.69, QED 0.78
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIKey: SCDIWFUXVDYCEM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 425.53, ALogP 4.07, HBA 6, HBD 0, PSA 57.23, QED 0.59
Compound (SMILES): [O-][S+](Cc1ccc(Br)cc1)Cc1nnc(SCc2c(F)cccc2Cl)n1-c1ccccc1
InChIKey: KWVTYJDRHULCCW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.91, ALogP 6.56, HBA 5, HBD 0, PSA 53.77, QED 0.18
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OC)cc4)cc3N)cc2c1C
InChIKey: IBJODYJHLBMPRM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.49, ALogP 3.61, HBA 9, HBD 1, PSA 126.65, QED 0.44
Compound (SMILES): Nc1nsc2ccccc12
InChIKey: WIJQCPIRWXSWQG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 150.21, ALogP 1.88, HBA 3, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CCN1CC(C)OC(C)C1.O=C(O)C(=O)O
InChIKey: SOOUFMVILMQIDH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.57, ALogP 4.34, HBA 6, HBD 1, PSA 67.87, QED 0.66
Compound (SMILES): COc1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: AFGUBGJGDLCTHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.37, ALogP 1, HBA 6, HBD 3, PSA 101.83, QED 0.55
Compound (SMILES): CC(=O)SC(C[N+](=O)[O-])c1cn(C(C)=O)c2ccccc12
InChIKey: HUTFFQPOGUXDQI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.34, ALogP 2.9, HBA 6, HBD 0, PSA 82.21, QED 0.64
Compound (SMILES): Cc1ccc(C2CCN(C(=O)Nc3ccc(F)cc3)C2)cc1
InChIKey: JZPSLWKKLRSTEL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.36, ALogP 4.16, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COC(=O)C(=C/C(C)=C/c1cccnc1)C(=O)OC
InChIKey: KBMWBQRCRNGNCE-JXMROGBWSA-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 261.28, ALogP 1.76, HBA 5, HBD 0, PSA 65.49, QED 0.27
Compound (SMILES): O=C(COc1c(Br)cc(Br)c2cccnc12)N1CCc2ccccc2C1
InChIKey: WNCKJLJNOLSWNI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.17, ALogP 4.72, HBA 3, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\SC(=N)N(c3nccs3)C2=O)cc1OC
InChIKey: WEDLBIIPKYTHPW-PPDFBGJRSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.42, ALogP 3.22, HBA 7, HBD 1, PSA 75.51, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(C(c2cccnc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O
InChIKey: BCZBEPCVKBTUCC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.62, ALogP 4.08, HBA 5, HBD 2, PSA 59.83, QED 0.76
Compound (SMILES): COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIKey: SHAFHOTVDHWSJC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.6, ALogP 2.32, HBA 6, HBD 0, PSA 93.22, QED 0.56
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2cccc(F)c2)cc1
InChIKey: DVKHNJWYDRJVDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.28, ALogP 3.26, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccn2Cc2ccc(Cl)cc2)cc1Cl
InChIKey: PEUNWKYKBOFBPY-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 531.55, ALogP 6.54, HBA 4, HBD 1, PSA 32.67, QED 0.3
Compound (SMILES): O=C(CCl)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: NYZGTUCQLQLOTI-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 = 64820 nM (pChEMBL 4.190000057220459)
Descriptors: MW 332.74, ALogP 2.84, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): c1ccc(C(c2nnnn2C2CCCCC2)N2CCc3ccccc3C2)nc1
InChIKey: NAOKADXNRCMONT-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.49, ALogP 3.72, HBA 6, HBD 0, PSA 59.73, QED 0.7
Compound (SMILES): Cc1cc(C)n2c3c(c(C#N)c2n1)CCCC3
InChIKey: JYPUZBCTJJJTNJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.29, ALogP 2.7, HBA 3, HBD 0, PSA 41.09, QED 0.69
Compound (SMILES): Clc1cccc(CSc2nnc(-c3sccc3-n3cccc3)o2)c1
InChIKey: AYRSAAWZKZRUTO-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.89, ALogP 5.53, HBA 6, HBD 0, PSA 43.85, QED 0.43
Compound (SMILES): CCN(CC)c1ccc2c(c1)oc(=O)c1c(Cl)cc(=O)oc12
InChIKey: ZDKLLWHULUEJNW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.74, ALogP 3.4, HBA 5, HBD 0, PSA 63.66, QED 0.55
Compound (SMILES): CC1(C)COC(/C=C/c2cccc([N+](=O)[O-])c2)=N1
InChIKey: KZXOMDOFIZQGCR-VOTSOKGWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.27, ALogP 2.82, HBA 4, HBD 0, PSA 64.73, QED 0.61
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
InChIKey: VXWVOGVDWGIQCK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.31, ALogP 5.1, HBA 5, HBD 0, PSA 55.04, QED 0.58
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCc1ccc(C(=O)c2ccccc2)cc1
InChIKey: ZKKXBFOESAOZGS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 4.23, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1
InChIKey: RASDSONMEOLGGU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.43, ALogP 3.37, HBA 6, HBD 0, PSA 70.63, QED 0.67
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cc(O)c(O)c(Br)c3)S2)cc1
InChIKey: MUQKQSJCEVWZCU-ZSOIEALJSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.26, ALogP 4.23, HBA 4, HBD 2, PSA 69.89, QED 0.59
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)cc(OC)c1OC
InChIKey: KRRFGDDIQZKQCS-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 474.54, ALogP 3.35, HBA 9, HBD 0, PSA 100.33, QED 0.51
Compound (SMILES): N#Cc1c(NC(=O)c2ccncc2)sc2c1CCC2
InChIKey: JTIXKECNYKAYAQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.33, ALogP 2.76, HBA 4, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: GPISGNSHSLFUFB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.46, ALogP 2.31, HBA 8, HBD 0, PSA 74.71, QED 0.47
Compound (SMILES): CC(C)(C)c1csc(NNC(=O)c2ccc(Cl)cc2)n1
InChIKey: WCPFZGBUCMKJHI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.82, ALogP 3.85, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1ccccc1C1N(c2nccs2)C(=O)C2CCCN21
InChIKey: QLCVVLDQCWMGQX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.4, ALogP 2.96, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1C
InChIKey: FHMBETIPQZSLBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.5, ALogP 4.78, HBA 6, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): CCC(Sc1ncnc2sc(C)c(C)c12)C(=O)OC
InChIKey: OOUKYFUUFDBBHO-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 296.42, ALogP 3.35, HBA 6, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): Cc1cc(=O)oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc12
InChIKey: CNXFUCHWWVCFBK-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 377.35, ALogP 2.69, HBA 6, HBD 0, PSA 93.89, QED 0.3
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)CC1
InChIKey: BWDIIPBAILAAOX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.57, ALogP 4.29, HBA 5, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(=O)n3c(nc2c1)SCC(c1ccccc1)=N3
InChIKey: SRJUCPRDDMEBDZ-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 351.39, ALogP 2.54, HBA 7, HBD 0, PSA 73.55, QED 0.52
Compound (SMILES): Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1
InChIKey: BKWUKPOOWCNEMJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.85, ALogP 5.52, HBA 4, HBD 2, PSA 55.87, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1
InChIKey: VREHNNDXWACBJM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.43, ALogP 3.13, HBA 8, HBD 1, PSA 98.21, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1N
InChIKey: HDWCWBJSJMBPDY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.39, ALogP 2.84, HBA 6, HBD 1, PSA 78.1, QED 0.52