lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2N)o1
InChIKey: MZNGKCLYHKUGJF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.35, ALogP 1.99, HBA 7, HBD 1, PSA 91.12, QED 0.34
Compound (SMILES): Nc1ccc2oc(CCc3ccccc3)nc2c1
InChIKey: JYDYEDVFQNITAL-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 238.29, ALogP 3.2, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BEQMQBKVIJYBRZ-QJEJCQPMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 676.63, ALogP 5.64, HBA 7, HBD 0, PSA 81.08, QED 0.23
Compound (SMILES): Cc1cc(C)n2c(S)nnc2n1
InChIKey: YINCJELKAOSUAF-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 = 2233.4 nM (pChEMBL 5.650000095367432)
Descriptors: MW 180.24, ALogP 1.03, HBA 5, HBD 1, PSA 43.08, QED 0.62
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccccc1C(F)(F)F
InChIKey: FZALWCVKBMQFFE-BUEHYOHHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.4, ALogP 5.6, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): N#Cc1c(N)sc2c1CCN(C(=O)OCc1ccccc1)C2
InChIKey: AOMCRLDHQBEALM-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 313.38, ALogP 2.9, HBA 5, HBD 1, PSA 79.35, QED 0.92
Compound (SMILES): O=C(C#Cc1ccccc1)c1ccco1
InChIKey: IHWHDROIZZMWLA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 196.21, ALogP 2.51, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)c1cc2ccc(O)cc2oc1=O
InChIKey: VSRQWJVOVDOTOW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.25, ALogP 2.02, HBA 5, HBD 2, PSA 92.68, QED 0.72
Compound (SMILES): Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZFXSRSREUVYGOD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 339.37, ALogP 2.55, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCC(C)C3)cc12
InChIKey: BLWXIYXZDNJMQN-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 424.55, ALogP 3.36, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): Cc1ccn2c(NCc3ccccc3)c(-c3cccs3)nc2c1
InChIKey: XDEIGCAPSMCKDA-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 = 9923.7 nM (pChEMBL 5)
Descriptors: MW 319.43, ALogP 4.98, HBA 4, HBD 1, PSA 29.33, QED 0.57
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F
InChIKey: WZMSWWOGFOYOIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.48, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3Cc3ccco3)N3CCCC(C)C3)cc2c1
InChIKey: LZHNMKDOHFOONY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.53, ALogP 3.79, HBA 9, HBD 1, PSA 102.33, QED 0.46
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1
InChIKey: YDUZZETWBAQFAY-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 344.41, ALogP 4.77, HBA 4, HBD 0, PSA 36.28, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)o1
InChIKey: AYGOPVWFLVEGFG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.51, ALogP 4.83, HBA 5, HBD 1, PSA 69.17, QED 0.52
Compound (SMILES): CCCCN(C)C(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIKey: HAIXTERLJBWOOJ-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.53, ALogP 3.36, HBA 5, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccccc1
InChIKey: QCBAMHXJXBGAQB-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 237.26, ALogP 4.29, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: RREAUUZLFGDDSC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.28, ALogP 5.82, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): CCCCCCc1cc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2cc1O
InChIKey: FHXPMVSPXCLEJN-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 390.44, ALogP 5.34, HBA 6, HBD 1, PSA 89.36, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c1
InChIKey: NXZAFQBDKMEFEU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.28, ALogP 3.5, HBA 4, HBD 2, PSA 68.82, QED 0.89
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: CZNODIWGYRGBJZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 487.49, ALogP 3.78, HBA 6, HBD 0, PSA 92.95, QED 0.4
Compound (SMILES): c1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: CGLIDRNLWKCDLU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.41, ALogP 5.13, HBA 4, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): NNc1nnc(S)n1N
InChIKey: RDIMQHBOTMWMJA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 146.18, ALogP -1.43, HBA 7, HBD 4, PSA 94.78, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: OWDIHOQHCDPEGA-NJYVYQBISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.48, ALogP 3.67, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CC(C)c1cc(Nc2cccc(O)c2)cc(C(C)C)c1O
InChIKey: IQWVMQYRTWKKIG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.39, ALogP 5.09, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1
InChIKey: LKENQCHADBQIHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.53, ALogP 4.41, HBA 6, HBD 1, PSA 87.27, QED 0.55
Compound (SMILES): Cc1c(CCOC(=O)C2C3CC4CC(C3)CC2C4)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: KENRPXHYFNCIEL-UHFFFAOYSA-M
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7279 nM (pChEMBL 5.139999866485596)
Descriptors: MW 503.48, ALogP 5.15, HBA 4, HBD 0, PSA 47.25, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCC3CCCO3)c2C)cc1
InChIKey: RAWXKEWVEIJKAV-XDHOZWIPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.46, ALogP 3.6, HBA 4, HBD 1, PSA 67.05, QED 0.65
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: BLPVUUHIDSNCMD-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.45, ALogP 5.25, HBA 3, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): Cc1nc(NC(=O)c2csc3ccccc23)sc1C
InChIKey: SGORBAQMQITZST-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.4, ALogP 4.23, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(C[C@@H]1C=Cc2ccccc2N1C(=O)c1ccccc1)c1ccccc1
InChIKey: YEANANYGJKAFAG-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.42, ALogP 5, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
InChIKey: GTTHEKSDBORJDR-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 301.39, ALogP 3.36, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc3oc(=O)sc3c2)cc1
InChIKey: BCMRTPHYIZOOBT-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 379.42, ALogP 2.6, HBA 7, HBD 0, PSA 93.89, QED 0.69
Compound (SMILES): Cc1ccc(C(c2ccc(C)o2)c2cccc([N+](=O)[O-])c2O)o1
InChIKey: LVYPAEPKTFJTIC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 313.31, ALogP 4.28, HBA 5, HBD 1, PSA 89.65, QED 0.57
Compound (SMILES): S=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCC1
InChIKey: LTRCXISQOXRLRM-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 305.83, ALogP 4.76, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): CCOC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIKey: KDOPUKOTJDLFQA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 4.07, HBA 4, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(C(=O)O)cc2)c1C#N
InChIKey: RTUHRLPKTRDLJO-VOTSOKGWSA-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 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 317.4, ALogP 3.52, HBA 6, HBD 2, PSA 86.01, QED 0.82
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n2)cc1
InChIKey: AHJLESCWKWSVKL-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 446.96, ALogP 4.02, HBA 6, HBD 0, PSA 79.54, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nccc(Nc3ccc(F)cc3)n2)c1
InChIKey: SQVNZKXRVBAUTH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 3.4, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: QMIQLZBURIQOHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.49, ALogP 3.81, HBA 6, HBD 2, PSA 85.83, QED 0.55
Compound (SMILES): CCCCc1c(C)nn(-c2nnc3c4ccccc4n(C)c3n2)c1C
InChIKey: JGYUFMKJXJBMCG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 334.43, ALogP 3.66, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): c1ccc(CCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: ZQMDFWSCQPSOHF-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 360.45, ALogP 3.37, HBA 7, HBD 0, PSA 60.9, QED 0.48
Compound (SMILES): CC(=O)c1sc(Nc2nc3ccc(F)cc3s2)nc1C
InChIKey: AZADNRHRHIYHGB-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.38, ALogP 4.15, HBA 6, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12
InChIKey: AMBSMJGRIPOLHJ-GDWDSQERSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.42, ALogP 2.73, HBA 7, HBD 1, PSA 99.09, QED 0.61
Compound (SMILES): O=C(c1c(O)cc(O)cc1O)C1c2c(cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@@H](O)C3)OC1c1ccc(O)cc1
InChIKey: YXPCHLHMGOFXRA-DHGPJANISA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 43550 nM (pChEMBL 4.360000133514404)
Descriptors: MW 544.51, ALogP 4.06, HBA 10, HBD 7, PSA 177.14, QED 0.19
Compound (SMILES): CCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
InChIKey: HBURMDUSFMIZFW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 284.32, ALogP 2.23, HBA 6, HBD 1, PSA 113.68, QED 0.79
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21
InChIKey: RCXRGCYXKQKOQU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COc1c(O)c(O)cc2c1oc1c3cc(C)ccc3oc(=O)c21
InChIKey: RIVDPVQXWKOVQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.28, ALogP 3.42, HBA 6, HBD 2, PSA 93.04, QED 0.41
Compound (SMILES): Br.c1cc2c(cc1-c1csc(NNC3=NCCCCC3)n1)OCCO2
InChIKey: WBUVMYUSVQOLDE-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 344.44, ALogP 3.47, HBA 7, HBD 2, PSA 67.77, QED 0.83
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1
InChIKey: MWHCTKCXRCXLMX-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 398.53, ALogP 2.12, HBA 6, HBD 1, PSA 57.58, QED 0.67
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1)Nc1nccs1
InChIKey: STBDGRDQNSSTBD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.6, ALogP 2.83, HBA 8, HBD 2, PSA 120.94, QED 0.52
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: XOMQERYBMDFBAG-SFQUDFHCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 481.6, ALogP 4.05, HBA 5, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(c4ccc(C)cc4)SC3=NC2=O)ccc1O
InChIKey: HCTDIGCYGWWZCE-PBGDOYKQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.44, ALogP 3.38, HBA 6, HBD 2, PSA 98.34, QED 0.78
Compound (SMILES): O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(O)cc1
InChIKey: QSTBRYRYLZWOMN-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  12530 nM (pChEMBL 4.9019999504089355)
Descriptors: MW 308.38, ALogP 4.12, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccnc1
InChIKey: GTNAMDPZPCZJRR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.54, ALogP 4.85, HBA 6, HBD 1, PSA 65.78, QED 0.56
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCc3ccccc3C2)n1
InChIKey: FTTSMCBMLYTBFZ-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 376.46, ALogP 2.58, HBA 6, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
InChIKey: JFNKIJKRXKPQCC-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4R transfected in 1321N1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.11, ALogP 5.37, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC(=C/c1ccccc1)/C=C1/SC(N2CCOCC2)=NC1=O
InChIKey: OXILYMAORVXQHT-OWTZWGKBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 314.41, ALogP 2.94, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): N#Cc1c(S)nc2c(c1-c1ccco1)CCCC2
InChIKey: MTTDRMWFWJDYJL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.33, ALogP 3.38, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1
InChIKey: OOONRJPGQZXAQI-AQTBWJFISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.49, ALogP 5.26, HBA 4, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(OC)nc21
InChIKey: ARRHWHKGAYLLCE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.31, ALogP 1.79, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1N1CCCCC1
InChIKey: IXBPTCXEKAISIA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.42, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Fc1cc(F)c2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: GBNNWGRVDWOCIL-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.37, ALogP 4.66, HBA 7, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): CC(C)OC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1
InChIKey: SDLQWKGKPVLOJF-CJLVFECKSA-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 412.49, ALogP 5.05, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): CNC(=O)Oc1ccc(-c2cn3cc(C)ccc3n2)cc1
InChIKey: SIVVYUDJEJUBJV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 3.03, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O
InChIKey: FECCIQFGKNBYBM-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 378.45, ALogP 1.38, HBA 5, HBD 3, PSA 121.6, QED 0.65
Compound (SMILES): O=S(=O)(CC(CN1CCCC1)N1CCCC1)c1ccc2ccccc2c1
InChIKey: LCLHNZWVBURZBA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.53, ALogP 3.17, HBA 4, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)C1
InChIKey: QZDSHNHVLIJZHD-ZDLGFXPLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.39, ALogP 3.83, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1
InChIKey: OLOOEPLRHJSUOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.57, ALogP 5.21, HBA 3, HBD 0, PSA 28.48, QED 0.59
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cc2ccccc2o1
InChIKey: QXXJKCVHFOPREC-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 316.15, ALogP 4.45, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XILSJPAFFMSIJN-TZHCILSOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 633.75, ALogP 5.05, HBA 7, HBD 1, PSA 101.31, QED 0.27
Compound (SMILES): Fc1ccccc1SCc1nnc(-c2ccccc2Br)o1
InChIKey: VHCBXAVMJMRNJM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.23, ALogP 4.93, HBA 4, HBD 0, PSA 38.92, QED 0.61
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3c2sc2ccccc32)o1
InChIKey: UHKNHDMPQZFNCF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.36, ALogP 4.02, HBA 5, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): Cc1cccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c12
InChIKey: RUZOSZRGIFVEIM-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13710 nM (pChEMBL 4.860000133514404)
Descriptors: MW 324.38, ALogP 2.76, HBA 5, HBD 1, PSA 63.27, QED 0.75
Compound (SMILES): Cc1sc2ncnc(NCc3ccco3)c2c1C
InChIKey: WDUFZXPIPXTHOB-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 259.33, ALogP 3.51, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: QFMUFJOLPSGADN-VBKFSLOCSA-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 344.44, ALogP 3.05, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: MZWTWPQGWLSURI-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4733 nM (pChEMBL 5.329999923706055)
Descriptors: MW 214.57, ALogP 1.37, HBA 6, HBD 1, PSA 108.08, QED 0.44
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: UBZNZRWGZLEXFV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.47, ALogP 2.41, HBA 6, HBD 3, PSA 131.49, QED 0.57
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)CC(C)C)cc3)nc2c1
InChIKey: WFXYXYQZQPSBGL-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 308.38, ALogP 4.79, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): COC(=O)c1ccc(N2CCN(CC(=O)c3ccc(-c4ccccc4)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: YWXUAJWEOQAAHN-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.5, ALogP 4.05, HBA 7, HBD 0, PSA 92.99, QED 0.23
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCCC2
InChIKey: OLEOJAKMNHZZPL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.37, ALogP 5.13, HBA 6, HBD 1, PSA 83.85, QED 0.59
Compound (SMILES): Cc1cc(Nc2ccccc2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: OPULBKSGWBRFAG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.34, ALogP 3.8, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-HUUCEWRRSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK4/cyclinD3 using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1SC1CCCCC1
InChIKey: UEZWYKZHXASYJN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.35, ALogP 3.26, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(NCc3ccccn3)n3ncnc3n2)cc1
InChIKey: SZZCHCOMTCNFPO-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.37, ALogP 2.81, HBA 7, HBD 1, PSA 77.23, QED 0.61
Compound (SMILES): Cn1c(-c2ccc(C=O)s2)nc2ccccc21
InChIKey: KWTIMXKKCXQFCD-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 242.3, ALogP 3.11, HBA 4, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): Clc1ccc2nc(-c3ccccn3)c(Nc3ccc4c(c3)OCO4)n2c1
InChIKey: RZZMLQUIUHVURI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6992 nM (pChEMBL 5.159999847412109)
Descriptors: MW 364.79, ALogP 4.52, HBA 6, HBD 1, PSA 60.68, QED 0.58
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCN(c4ccc(F)cc4)CC3)cc2c1
InChIKey: XDLKIOLISZKPSQ-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 491.57, ALogP 3.19, HBA 9, HBD 1, PSA 92.43, QED 0.4
Compound (SMILES): COc1cccc2c(C)c(C(=O)O)[nH]c12
InChIKey: SNDRJHVKDDIAPY-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 205.21, ALogP 2.18, HBA 2, HBD 2, PSA 62.32, QED 0.79
Compound (SMILES): Cc1ccnc2ccc(-c3nc4ccccc4o3)cc12
InChIKey: WBTCERKLDKQMFI-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 260.3, ALogP 4.35, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1
InChIKey: BNHBWNCPVUXJFN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.36, ALogP 2.77, HBA 6, HBD 0, PSA 72.21, QED 0.62