lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: WSBFTODMEZTVBC-WNQIWMROSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.4, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CCc1cc[n+](/C(C([S-])=Nc2cccc(C)c2)=C(/O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: NLOVYPAVDGMBLK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 433.53, ALogP 5.22, HBA 5, HBD 1, PSA 79.61, QED 0.11
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: RCUFOYSENDCYLU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.42, ALogP 1.4, HBA 5, HBD 0, PSA 79.69, QED 0.74
Compound (SMILES): CC(C(=O)NC1CCCC1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)c1ccccc1F
InChIKey: UIHNCJJWHIJCRT-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 419.5, ALogP 4.91, HBA 2, HBD 2, PSA 65.2, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: AWXTVMYBDNOCOU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.49, ALogP 4.58, HBA 6, HBD 2, PSA 100.65, QED 0.34
Compound (SMILES): Cc1ccc2[nH]c(SC(C(=O)Nc3ccc(F)cc3)c3ccccc3)nc2c1
InChIKey: FZUUMOITZDSEMQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.47, ALogP 5.48, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CC(C)c1ccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)cc1
InChIKey: PQFOACBWSDJNEU-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 404.49, ALogP 3.7, HBA 6, HBD 2, PSA 101.66, QED 0.65
Compound (SMILES): N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(Cl)cc1
InChIKey: XXZRGQBDDYNHKS-RIYZIHGNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.75, ALogP 3.47, HBA 4, HBD 1, PSA 96.03, QED 0.39
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2nc(S)nn2C1c1ccc(Cl)cc1
InChIKey: MYXIFMGRGBNXHJ-QBFSEMIESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.83, ALogP 3.72, HBA 7, HBD 2, PSA 72.53, QED 0.65
Compound (SMILES): O=c1nc(/C=C/c2ccc(O)c(O)c2)oc2ccccc12
InChIKey: WSKZTJJYLBILTO-SOFGYWHQSA-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 281.27, ALogP 2.77, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1
InChIKey: DSMFVRRFGJORGD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.41, ALogP 4.5, HBA 6, HBD 0, PSA 70.15, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccs1
InChIKey: BMABBSQVCNNHIU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.91, ALogP 3.36, HBA 5, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCc1ccco1
InChIKey: QHUNOSOLULDOGD-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 366.41, ALogP 2.19, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1Cl
InChIKey: JBDBDAIFJBSGGS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.79, ALogP 3.86, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WHXCHRBROARPJL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3248 nM (pChEMBL 5.489999771118164)
Descriptors: MW 458.49, ALogP 2.84, HBA 5, HBD 1, PSA 78.41, QED 0.51
Compound (SMILES): COc1cccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1
InChIKey: HMMUUODVUCKTAH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.41, ALogP 2.99, HBA 4, HBD 1, PSA 44.39, QED 0.81
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1
InChIKey: BJEGVOQCLGEYOM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 432.53, ALogP 2.52, HBA 10, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1nc(-c2ccccc2)cs1
InChIKey: JCIVNYNONXFQPG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.63, ALogP 3.58, HBA 6, HBD 0, PSA 73.82, QED 0.48
Compound (SMILES): CN(C)CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3
InChIKey: VIVCAVMKYXPBHO-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  28930 nM (pChEMBL 4.539000034332275)
Descriptors: MW 323.49, ALogP 1.92, HBA 7, HBD 1, PSA 58.28, QED 0.69
Compound (SMILES): CCOC(=O)c1cc(C)n(Cc2ccc(OCC)c(OC)c2)c1C
InChIKey: ZBBDKQDXMNTVJM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.41, ALogP 3.74, HBA 5, HBD 0, PSA 49.69, QED 0.73
Compound (SMILES): Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIKey: VEBFQFOWBNEFAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.78, ALogP 3.33, HBA 9, HBD 1, PSA 121.02, QED 0.41
Compound (SMILES): Oc1c(N=Nc2ccccc2)sc2ccccc12
InChIKey: NINPOLKSNFCLDI-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 254.31, ALogP 5.02, HBA 4, HBD 1, PSA 44.95, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: WEMJSDFAPHPUEV-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 451.89, ALogP 3.94, HBA 6, HBD 1, PSA 78.66, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)C1c2ccccc2Oc2ccccc21
InChIKey: ZSHXUZHGBWGPRW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.45, ALogP 5.08, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): CCc1c(C(=O)NCc2cnn(C)c2)csc1C
InChIKey: RKMVKCGGUAHNCB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 263.37, ALogP 2.28, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Clc1ccc2nc(CSc3nnc4ccccn34)cn2c1
InChIKey: XJCDEXFLMKCIBJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.79, ALogP 3.32, HBA 6, HBD 0, PSA 47.49, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1C1CCCCC1
InChIKey: YRQIYFXJRPYZPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 2.35, HBA 5, HBD 1, PSA 85.34, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)c1cccnc1NCCc1ccccc1
InChIKey: OCMHLSJADDUPEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.39, ALogP 3.99, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)s1)C1CC1
InChIKey: CAHYAQGKGGCAIR-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 235.27, ALogP 2.15, HBA 5, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1ccc(C2CC2C(=O)NN=C(S)Nc2ccc(Cl)cc2)cc1
InChIKey: QRJKLUZVWNTEEP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.88, ALogP 4.18, HBA 2, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CCc1ccc(Oc2coc3cc(OCC(=O)Nc4cc(C)ccc4C)ccc3c2=O)cc1
InChIKey: QOXYGLLNVGFXJW-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 443.5, ALogP 5.78, HBA 5, HBD 1, PSA 77.77, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4ccc5ccccc5c34)CC2)cc1
InChIKey: KIZGKKTWCCXTRD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 400.48, ALogP 4.28, HBA 5, HBD 0, PSA 45.92, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1cccs1
InChIKey: WLKIXCIDAIQLDG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.33, ALogP 5.11, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CC1CCCN(C(=O)CSc2cnc3ccccc3n2)C1
InChIKey: OOAPYKLARLJPAY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.42, ALogP 2.98, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): COCCn1c(C)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1C
InChIKey: YYYOVLVFXFDHMA-LICLKQGHSA-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 373.84, ALogP 3.5, HBA 4, HBD 1, PSA 63.57, QED 0.64
Compound (SMILES): O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NC(=O)NCc1ccco1
InChIKey: RJALOEQNIKPQJB-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 424.39, ALogP 3.05, HBA 8, HBD 2, PSA 119.49, QED 0.53
Compound (SMILES): CC1=CC(C)C(COC(N)=O)(COC(N)=O)C(C)C1
InChIKey: XEEHTKGDCJESKY-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: PUBCHEM_BIOASSAY: High Throughput Imaging Assay for Beta-Casein. High Throughput Imaging Assay for Beta-Casein. The assay involves exposing HeLa cells to test compounds, which are then immunostained and imaged for endogenous beta-casein. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1685]
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 270.33, ALogP 1.79, HBA 4, HBD 2, PSA 104.64, QED 0.76
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl
InChIKey: NSHLZHMSTOYRRW-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 562.35, ALogP 5.43, HBA 5, HBD 1, PSA 109.62, QED 0.29
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)c1ccc2c(c1)OCO2
InChIKey: XDNXEOGLZNIQLH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.23, ALogP 1.97, HBA 6, HBD 1, PSA 103.59, QED 0.68
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HGGBOQNUNSXPOZ-GDNBJRDFSA-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 336.44, ALogP 4.32, HBA 3, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): SC1=NC2=C(C(c3ccc(Br)cc3)N1)N1CCC2CC1
InChIKey: SEZNDJQIVBIZFH-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.29, ALogP 3.32, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): CCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2
InChIKey: OVJROZBSCRSJQK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.38, ALogP 3.37, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CS(=O)(=O)N(Cc1cc2ccccc2nc1O)C1CCCCC1
InChIKey: YGLDLSMARTWODG-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 334.44, ALogP 3.03, HBA 4, HBD 1, PSA 70.5, QED 0.93
Compound (SMILES): Cc1cc(C)c2nc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)sc2c1
InChIKey: MJNRSWQTQVNSFP-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 430.56, ALogP 5.95, HBA 6, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): O=Nc1ccc(NOC(=O)c2ccccc2Br)cc1
InChIKey: KXZWPMIYLHXBPE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.13, ALogP 4.03, HBA 5, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)cc2)cc1
InChIKey: OSBBXKOTUVDEDW-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 365.39, ALogP 3.16, HBA 6, HBD 1, PSA 93.3, QED 0.53
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: IHXOGSAZIAZIGZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 458.58, ALogP 2.63, HBA 6, HBD 1, PSA 82.19, QED 0.72
Compound (SMILES): O=C(Cc1nc(=O)c2ccccc2s1)Nc1ccccc1
InChIKey: FVPAGAJMZNUMER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.35, ALogP 2.84, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C1C2CCCN2C(c2ccccc2)N1c1ccccn1
InChIKey: FHOUKTCDMZUIKD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.34, ALogP 2.59, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CC[n+]1c(/C=C/Nc2ccccc2)oc2ccccc21.[I-]
InChIKey: ZXDQLNZKCFSRSS-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.34, ALogP 3.82, HBA 2, HBD 1, PSA 29.05, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1OC
InChIKey: FGUCSSWHLIZSDL-UNOMPAQXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.47, ALogP 3.73, HBA 5, HBD 0, PSA 51.13, QED 0.76
Compound (SMILES): Clc1cccc(N2CCN(CCNc3nc4ccccc4n4cnnc34)CC2)c1
InChIKey: QRXATNXWXUVPJZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.91, ALogP 3.17, HBA 7, HBD 1, PSA 61.59, QED 0.55
Compound (SMILES): CN(C)c1ccc(C2CNC(c3ccc(Cl)c([N+](=O)[O-])c3)c3[nH]c4ccccc4c32)cc1.Cl
InChIKey: LSXHRTMBEYBJIB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.94, ALogP 5.62, HBA 4, HBD 2, PSA 74.2, QED 0.31
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(Cc1cccs1)C(=O)c1csnn1
InChIKey: DRGFPVYMKROMPL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.56, ALogP 3.44, HBA 7, HBD 1, PSA 88.08, QED 0.62
Compound (SMILES): CCCCCCCCOc1ccc(C2OC34CCCCC3C(C#N)(C#N)C2(C#N)C(=N)O4)cc1
InChIKey: YULXTJZGDHMSME-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.58, ALogP 5.93, HBA 7, HBD 1, PSA 122.91, QED 0.46
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1
InChIKey: JBBGBYPGZPWZBG-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 523.64, ALogP 4.35, HBA 7, HBD 2, PSA 121.36, QED 0.37
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: XLBIHCODXKBIDK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.35, ALogP 1.54, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): N#Cc1c(NCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2
InChIKey: PPCKVFYTPXMPAJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.52, ALogP 3.53, HBA 6, HBD 3, PSA 84.21, QED 0.52
Compound (SMILES): O=C1/C(=C\c2cccnc2)CCc2ccccc21
InChIKey: FQGOMCZTOHRVAC-UVTDQMKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)C(C)(C)c2ccccc21
InChIKey: TUGWIOXNVGOYEJ-NDENLUEZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.48, ALogP 2.36, HBA 6, HBD 0, PSA 83.99, QED 0.31
Compound (SMILES): Cc1cc(N(CCO)CCO)ccc1N=Nc1cc(F)ccc1F
InChIKey: GXZTYQUEABMZSU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.35, ALogP 3.48, HBA 5, HBD 2, PSA 68.42, QED 0.76
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(c3ccccc3)=C2C=C1CCCC(=O)OC
InChIKey: NITOLOILDPZALV-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 576.73, ALogP 5.24, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): Cc1ccccc1[C@@H]1C(C#N)=C(N)S[C@H]1C(=O)c1ccccc1
InChIKey: JURXONPFVKNZJL-SJLPKXTDSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.42, ALogP 3.77, HBA 4, HBD 1, PSA 66.88, QED 0.87
Compound (SMILES): Brc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: GRZUOGFRIHABDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 273.13, ALogP 3.76, HBA 2, HBD 0, PSA 17.3, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)Oc1ccc(NC(=O)c2ccco2)cc1
InChIKey: HMRWFTIUFPRIJF-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  22850 nM (pChEMBL 4.640999794006348)
Descriptors: MW 352.35, ALogP 4.15, HBA 5, HBD 2, PSA 89.8, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2nnc3c4ccccc4n(C)c3n2)n1
InChIKey: YNHIICDWLZREMH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.32, ALogP 2.32, HBA 6, HBD 0, PSA 61.42, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2ccc(Br)cc12
InChIKey: JGATXWKFIUDAAU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.21, ALogP 4.63, HBA 3, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)O)nc(O)c23)CO1
InChIKey: YTHKDBDZPVYZMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 2.42, HBA 7, HBD 2, PSA 92.54, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
InChIKey: OOFVMTUISWNVKW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.43, ALogP 4.97, HBA 7, HBD 1, PSA 64.11, QED 0.51
Compound (SMILES): CCc1nn2cc(C(=O)c3cc(Cl)ccc3O)cnc2c1-c1ccc(F)cc1
InChIKey: BQLKZWVQCRRRHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.82, ALogP 4.69, HBA 5, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): CCOc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(O)ccc21
InChIKey: LZLCJZTWCLYECW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.48, ALogP 3.71, HBA 6, HBD 2, PSA 108.81, QED 0.75
Compound (SMILES): Cc1cc2n(n1)C(c1cn(-c3ccccc3)nc1C)Nc1ccccc1-2
InChIKey: PPPUDCRSTSZKGP-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 341.42, ALogP 4.33, HBA 5, HBD 1, PSA 47.67, QED 0.59
Compound (SMILES): CCCc1cc(=O)oc2cc(Oc3ncccn3)ccc12
InChIKey: GRFBJZZIPZJIGD-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 282.3, ALogP 3.33, HBA 5, HBD 0, PSA 65.22, QED 0.69
Compound (SMILES): Cc1ccsc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIKey: IUHRWFBKOOLZAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.52, ALogP 4.3, HBA 7, HBD 1, PSA 73.59, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)CCS(=O)(=O)c2nc(-c3ccccc3)cc(C(F)(F)F)n2)no1
InChIKey: HHILJTUDCGEUBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.4, ALogP 3.26, HBA 7, HBD 1, PSA 115.05, QED 0.59
Compound (SMILES): COCCCNc1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: SGAPBLVHCYMHCF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.38, ALogP 3.6, HBA 5, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2ccc(O)cc2)C(=O)NNC(=O)c2ccc(C)cc2)cc1
InChIKey: NHXWVIYLMCIBAZ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  2320 nM (pChEMBL 5.635000228881836)
Descriptors: MW 566.61, ALogP 3.76, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S
InChIKey: UEBMDVYCTCYUQY-LDADJPATSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 500.4, ALogP 5.74, HBA 5, HBD 1, PSA 70.75, QED 0.36
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C1NN=C(c2ccccc2O)S1
InChIKey: WYXCCDJTQMMJFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.35, ALogP 3.01, HBA 7, HBD 2, PSA 96.99, QED 0.66
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C(CN1CCOCC1)c1ccccc1
InChIKey: JPAFFXYXYSMAHI-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 313.37, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=Nc2ccc(Br)c(Cl)c2)cc1
InChIKey: JCZYFHHWNCHRGK-UHFFFAOYSA-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 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 420.74, ALogP 3.78, HBA 3, HBD 3, PSA 84.55, QED 0.4
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: CBAJYRTZOROGSC-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 492.04, ALogP 3.68, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: PLWSNNREGTULMR-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 374.4, ALogP 3.85, HBA 7, HBD 1, PSA 82.18, QED 0.55
Compound (SMILES): CC(C)Cn1c(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: WGPXXVRAXNYJNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.54, ALogP 3.94, HBA 7, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: MPJAREDPLUWCJW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.42, ALogP 4.38, HBA 5, HBD 1, PSA 90.06, QED 0.39
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1)c1cccs1
InChIKey: QSWJGQFVXZGBTO-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 407.47, ALogP 4.35, HBA 3, HBD 3, PSA 73.99, QED 0.44
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccc(F)cc5)c4C)cc3n2)s1
InChIKey: MWICLLVABKWPQB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 542.56, ALogP 6.29, HBA 7, HBD 1, PSA 77.11, QED 0.26
Compound (SMILES): O=c1c(=Nc2ccccc2O)c(=O)c2ccccc12
InChIKey: LEVUICRLFJDCDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 251.24, ALogP 1.37, HBA 4, HBD 1, PSA 66.73, QED 0.71
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)c(OC)c1
InChIKey: PJBVSBXORNNIBI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.43, ALogP 3.38, HBA 8, HBD 1, PSA 100.91, QED 0.5