lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\c3ccc(C(=O)O)cc3)c3ccccc3C2=O)c1
InChIKey: IDUZPRRZHASGSP-STZFKDTASA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 383.4, ALogP 4.42, HBA 3, HBD 1, PSA 74.68, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1
InChIKey: BALGLXVDJIQVRU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 5.2, HBA 6, HBD 0, PSA 61.19, QED 0.24
Compound (SMILES): COC(=O)C(NNc1ccccc1)(NC(=O)c1cccc(F)c1)C(F)(F)F
InChIKey: MOZHFDLHJUGQGC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.32, ALogP 2.6, HBA 5, HBD 3, PSA 79.46, QED 0.31
Compound (SMILES): O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)Nc1c(F)cccc1F
InChIKey: ZWNONAMYCCTMQE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.49, ALogP 2.86, HBA 7, HBD 1, PSA 101.74, QED 0.55
Compound (SMILES): COc1ccc(CCNc2nc(-c3sc(N)nc3C)cs2)cc1OC
InChIKey: GUMVJZGQTWCKFZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.51, ALogP 3.83, HBA 8, HBD 2, PSA 82.29, QED 0.65
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)C1
InChIKey: JWMQZRWTEZTVMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 3.01, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccccc2)c1
InChIKey: HZIRGSWUXCKODF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 441.51, ALogP 5.17, HBA 6, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2nn(C)c(C)c2Cl)cc1
InChIKey: NSTONUHPDDLKGD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.82, ALogP 3.23, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc4c3CCCC4)ccc21
InChIKey: SQZZCLFRMZFOJV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.42, ALogP 2.81, HBA 5, HBD 1, PSA 81.31, QED 0.78
Compound (SMILES): CCC(C)Sc1cc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2)cn1
InChIKey: CUIMPVGWUUSQNC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.84, ALogP 5.9, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCOCC1
InChIKey: DUDMDJGLKZRRBR-BQYQJAHWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 4565.16 nM (pChEMBL 5.340000152587891)
Descriptors: MW 357.44, ALogP 2.64, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): COc1ccc(NC2=CC(c3cccc(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: DYSCFVBRAKTUAR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.48, ALogP 4.8, HBA 5, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)c2C(N)=O)C1
InChIKey: AEFOFAWVOWBQPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.66, ALogP 3.69, HBA 6, HBD 2, PSA 112.81, QED 0.48
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)s1
InChIKey: VTEPOGJTRWTCPH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.86, ALogP 4.84, HBA 5, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)CSc1n[nH]c2c3ccccc3nc-2n1
InChIKey: IYWZVSXMWXGDFG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 258.35, ALogP 3.21, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N1c3c(ccc(C)c32)C(C)=CC1(C)C
InChIKey: QQXKAAISZOUIHS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.52, ALogP 3.55, HBA 6, HBD 1, PSA 98.93, QED 0.7
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)c1ccc(F)cc1
InChIKey: VARLAVNRBMFTAD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1cc(C(=O)CSc2nncs2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: YWDYDNJEAANYAI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.46, ALogP 3.65, HBA 8, HBD 0, PSA 66.24, QED 0.5
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCc3ccccc3C2)o1
InChIKey: BHGCHTSXQYPASQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.38, ALogP 3.78, HBA 5, HBD 0, PSA 62.29, QED 0.73
Compound (SMILES): COc1ccc2cc(CN(C(=O)Nc3ccccc3OC)C3CCCC3)c(O)nc2c1
InChIKey: BPETUENXAKWTGE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.5, ALogP 4.93, HBA 5, HBD 2, PSA 83.92, QED 0.59
Compound (SMILES): Cc1ccc(OCc2nnc(SCc3cc(O)nc4ccccc34)n2-c2ccccc2)cc1
InChIKey: ZYMSSKLBQQHYAJ-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 454.56, ALogP 5.7, HBA 7, HBD 1, PSA 73.06, QED 0.32
Compound (SMILES): CCc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
InChIKey: GQTAKDMVJOUTLR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 405.52, ALogP 5.23, HBA 6, HBD 0, PSA 57.13, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccccc1SNc1ccccn1
InChIKey: XKWXOKRHPNAZFU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.28, ALogP 3.11, HBA 5, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1
InChIKey: QLAPKYWEKNXWFA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.51, ALogP 3.8, HBA 8, HBD 1, PSA 83.2, QED 0.42
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)C2CC2)cc1
InChIKey: OAQQNQSZRXPQQV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.48, ALogP 3.41, HBA 6, HBD 0, PSA 74.3, QED 0.63
Compound (SMILES): CC(=O)NC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl
InChIKey: RKKVXVWEVRKSHH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 391.69, ALogP 2.73, HBA 5, HBD 2, PSA 68.06, QED 0.62
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Cl)s1
InChIKey: LURWBHIWFVQYPC-AATRIKPKSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 215.71, ALogP 2.66, HBA 3, HBD 0, PSA 20.31, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: UZDHAKOABAIRTB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 431.49, ALogP 3.31, HBA 6, HBD 0, PSA 75.88, QED 0.62
Compound (SMILES): O=C(NC(=S)NCCC1=CCCCC1)c1ccccc1Br
InChIKey: YHXYPMKUNJEBTR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.31, ALogP 3.94, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CCN(CC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: DXBWQRIQMOYNFM-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 485.54, ALogP 4.06, HBA 7, HBD 3, PSA 116.68, QED 0.33
Compound (SMILES): COc1ccccc1CN(Cc1cc2cc3c(cc2nc1O)OCCO3)Cc1nnnn1Cc1ccco1
InChIKey: KLZHEWTWSDYYCR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.54, ALogP 3.55, HBA 11, HBD 1, PSA 120.79, QED 0.31
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(C(=O)NC3CCCC3)cc2)Oc2ccccc21
InChIKey: SVAJKRJGWGOKTN-ZHZULCJRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.43, ALogP 3.76, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c(O)c1C
InChIKey: ZDPVPBDSQGTZJK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.39, ALogP 3.06, HBA 5, HBD 3, PSA 96.47, QED 0.66
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)C1CCCCC1
InChIKey: WDFUWQFEHMXFLY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.5, ALogP 3.81, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(-c4ccccc4)ccc3c2N)cc1
InChIKey: UDCKDTLMTAUURO-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 360.44, ALogP 4.79, HBA 5, HBD 1, PSA 65.21, QED 0.53
Compound (SMILES): C=C(C)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: PKOCGLVDLCWWAU-ZOWNYOTGSA-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 314.41, ALogP 3.46, HBA 5, HBD 2, PSA 80.73, QED 0.54
Compound (SMILES): Cc1cc(C)c(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)c(C)c1
InChIKey: LTJGRNGWCLBSOB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.52, ALogP 4.86, HBA 5, HBD 1, PSA 74.66, QED 0.66
Compound (SMILES): COc1ccc(N(C(=O)CSCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)cc1
InChIKey: JMANRMWYJJAUPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 582.68, ALogP 4.3, HBA 9, HBD 4, PSA 154.23, QED 0.24
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)c1ccc(O)cc1
InChIKey: UYFBYCDIONYXGW-CMDGGOBGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.69, ALogP 4.08, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): COc1cc(C(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc(OC)c1OC
InChIKey: BTFYXSUDRJDHAK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.52, ALogP 3.98, HBA 7, HBD 2, PSA 105.5, QED 0.48
Compound (SMILES): Cn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: YNFNULNECCJTJW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.32, ALogP 0.96, HBA 8, HBD 0, PSA 79.13, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)N2CCCC(CNS(=O)(=O)Cc3ccccc3)C2)c1
InChIKey: NAFYMMWUKKYCGJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 433.6, ALogP 3.77, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCOP(=O)(CN(CC)CCNP(=O)(OCC)OCC)OCC
InChIKey: WCSMJWRZGSNRKR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.36, ALogP 3.3, HBA 7, HBD 1, PSA 86.33, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1
InChIKey: HBNHQYPUZKZKNT-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 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCOCCO)C1c1cccs1)c1cccs1
InChIKey: AOPHYELNPJEHSH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.46, ALogP 2.4, HBA 7, HBD 2, PSA 87.07, QED 0.54
Compound (SMILES): N#C/C(=C\Nc1ccccc1O)c1nc2ccccc2o1
InChIKey: UNNYEWGSVAREMX-ZHACJKMWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.28, ALogP 3.51, HBA 5, HBD 2, PSA 82.08, QED 0.57
Compound (SMILES): COc1cccc(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: ZBJIOAYGTQEXPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.41, ALogP 4.88, HBA 2, HBD 2, PSA 33.62, QED 0.41
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl
InChIKey: QIJIKSGEXYCABQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput screening assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1697 (Screening assay (NPY-Y1 agonists).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 319.77, ALogP 3.6, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)c(C)n1Cc1cccs1
InChIKey: RZASQXRXMGZJNT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.54, ALogP 5.84, HBA 8, HBD 0, PSA 70.15, QED 0.22
Compound (SMILES): Oc1cc(Cc2ccccc2)cnc1CN1CCCCC1
InChIKey: LWCZNOISFRHDQU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.39, ALogP 3.36, HBA 3, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): Clc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1
InChIKey: UWIHEAUBPVSWLQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 353.82, ALogP 3.17, HBA 7, HBD 1, PSA 73.45, QED 0.54
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2ccoc2)C1=O
InChIKey: SCEHSLJXNLGIDD-TWGQIWQCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.22, ALogP 0.93, HBA 4, HBD 1, PSA 79.62, QED 0.49
Compound (SMILES): C=CCNc1ccc(N2C(=O)C3CCC(C)CC3C2=O)cc1[N+](=O)[O-]
InChIKey: RPXVFSXKBAUKST-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.38, ALogP 3.12, HBA 5, HBD 1, PSA 92.55, QED 0.38
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2n[nH]c3c2C(c2ccc(F)cc2)C(C#N)=C(N)O3)n1
InChIKey: UBWIKRFDXMHHCG-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.48, ALogP 3.94, HBA 7, HBD 2, PSA 124.4, QED 0.6
Compound (SMILES): O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: CXKHDAJJQRKHEB-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 545.32, ALogP 4.17, HBA 6, HBD 2, PSA 73.39, QED 0.4
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)Cc4ccccc4OC)c3nc2c1
InChIKey: AFARTCQWZVTVJO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.39, ALogP 3.07, HBA 7, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): CCc1sc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1C
InChIKey: MBWGFSRYJBLOSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.93, ALogP 5.51, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc2c1
InChIKey: WLPODNUCECUFHZ-ATVHPVEESA-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 387.44, ALogP 4.83, HBA 5, HBD 1, PSA 98.85, QED 0.39
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1C
InChIKey: DIAPPNMPYIHRAO-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.35, ALogP 2.7, HBA 6, HBD 1, PSA 110.89, QED 0.33
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(COc3cccc4ccccc34)n2)n1
InChIKey: WBQCCPNJZHQJPQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.39, ALogP 3.69, HBA 6, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)CSC2=S)cc1
InChIKey: XOKTXQZCVARUHE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 1.75, HBA 4, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: OSXJCADMMVVQIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 539.87, ALogP 6.69, HBA 4, HBD 3, PSA 90.54, QED 0.33
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC
InChIKey: LASHFDPBPIXGCZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.4, ALogP 3.84, HBA 6, HBD 1, PSA 103.84, QED 0.46
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: NGXFCTQXVMHFJN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.32, ALogP 3.62, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2O1
InChIKey: DHWWXQNCPDGXPY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.46, ALogP 3.04, HBA 6, HBD 0, PSA 85.15, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)s1
InChIKey: XQSYZRLTPFPORF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.43, ALogP 1.77, HBA 8, HBD 1, PSA 97.04, QED 0.85
Compound (SMILES): Cc1cc(C)c2c(c1)C1C=CCC1C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIKey: NLQGZVKXLTWART-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2744.77 nM (pChEMBL 5.559999942779541)
Descriptors: MW 424.57, ALogP 4.15, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): c1ccc2c(c1)CCN(c1[nH]cnc3c4ccccc4nc1-3)C2
InChIKey: AAUHWBAAMHOPNL-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 300.36, ALogP 3.63, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CCc1c(O)n(C2CCCCC2)c(SCC(=O)Nc2ccc(C)cc2)nc1=O
InChIKey: DXCQBPNWFCQNSB-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 401.53, ALogP 4.06, HBA 6, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): CC(C)CN=C(S)NC1CC2CCCC(C1)N2Cc1ccco1
InChIKey: NBZXLUUEJMDEGM-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.52, ALogP 3.7, HBA 3, HBD 2, PSA 40.77, QED 0.49
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1
InChIKey: KMMJDTDSFGFQSC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.37, ALogP 3.53, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Cc1cccc(C2Nc3ccccc3C(=O)N2CCc2ccccc2)n1
InChIKey: UDUCWHQCWKNPCA-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 343.43, ALogP 4.2, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CN(C(=O)COc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1
InChIKey: YAELSPINNORYRG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.47, ALogP 3.7, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CNc1nc(Nc2ccc(Br)cc2)nc(N)c1[N+](=O)[O-]
InChIKey: INRAOEVJPARFFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.15, ALogP 2.51, HBA 7, HBD 3, PSA 119, QED 0.58
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1
InChIKey: GGNUXYWBWBQODD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.3, ALogP 5.83, HBA 6, HBD 1, PSA 90.14, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: JDQKULNQUANCLK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.91, ALogP 3.76, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): C=CCn1cc(C(=O)NCCCOCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIKey: ZVUBSUPTNDYTCG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.57, ALogP 2.37, HBA 6, HBD 1, PSA 97.71, QED 0.4
Compound (SMILES): COc1cc2nc(Nc3ccc(C)c(Cl)c3)nc(N)c2cc1OC.Cl
InChIKey: UABZSIIYTOXYQM-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 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 344.8, ALogP 3.93, HBA 6, HBD 2, PSA 82.29, QED 0.75
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: DOBFHWQIDTXPFM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.26, ALogP 2.86, HBA 4, HBD 0, PSA 52.33, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC
InChIKey: XUVZNPPCVXDJBP-BQYQJAHWSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 377.47, ALogP 3.51, HBA 7, HBD 1, PSA 82.57, QED 0.78
Compound (SMILES): NNC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: OGCZOLYYPHZPFC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.21, ALogP 1.46, HBA 5, HBD 2, PSA 111.4, QED 0.37
Compound (SMILES): Cc1cc2c(ncn2Cc2ccccc2)c([N+](=O)[O-])c1C
InChIKey: ROZNJMOOTMTNFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.31, ALogP 3.61, HBA 4, HBD 0, PSA 60.96, QED 0.54
Compound (SMILES): CCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cn1
InChIKey: KDNFJBMLXSNPTG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 274.28, ALogP 2.37, HBA 5, HBD 1, PSA 90.06, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(C(S)=Nc2cccc(C)c2C)CC1
InChIKey: BJTIGWRWJOWFED-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 320.46, ALogP 3.5, HBA 3, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N(C(C)c2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: QYHKIFGEJVZNBA-ATVHPVEESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 3.71, HBA 4, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccc(Br)cc2)on1
InChIKey: RGPBBNVHNWQLRB-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 323.19, ALogP 3.59, HBA 3, HBD 0, PSA 46.34, QED 0.86
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O
InChIKey: IDOYVYUFPNLSKM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.58, ALogP 2.75, HBA 8, HBD 2, PSA 108.83, QED 0.43
Compound (SMILES): COc1cc(/C=C/C(O)=C2\C(=O)NC(=O)N(CCc3ccccc3)C2=O)ccc1O
InChIKey: JMWHBLVQIUCXPI-VRGAHVDBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.41, ALogP 2.55, HBA 6, HBD 3, PSA 116.17, QED 0.38