lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(N)ccc32)c1
InChIKey: GIOORDFCFRMVJE-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 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 103.52, QED 0.84
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccccc3)s2)cc1
InChIKey: GZJRRZOPHPZPRK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.51, ALogP 4.12, HBA 7, HBD 3, PSA 113.08, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3cccc(Cl)c3)CC2)cc1
InChIKey: IPCOAKCZQBNKAB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.96, ALogP 3.12, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2cccnc12
InChIKey: BXWRGAFZILPUDL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.3, ALogP 3.88, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)N[C@H]1CCCc3ccccc31)C2=O
InChIKey: UCOOVDDLCVCLJS-UCGXPXSYSA-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 511.5, ALogP 6.2, HBA 5, HBD 1, PSA 73.86, QED 0.45
Compound (SMILES): CCOC(=O)C1Nc2c(O)cccc2C2C=CCC12
InChIKey: VTFJMPZCUSAADD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.3, ALogP 2.41, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N[C@H](c2ccccc2)[C@@]2(C)C[C@@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)no1
InChIKey: GEZMALYAXNUEJF-JUCUOUSCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 5.91, HBA 4, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: WLIODTVOCGVXFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.87, ALogP 2.89, HBA 5, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): OCCNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: YKQYBJKPSXUFHR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.76, ALogP 3.35, HBA 4, HBD 2, PSA 58.04, QED 0.78
Compound (SMILES): C=CCN1C(=O)C(C)(C)N(C(C)=O)c2ccccc21
InChIKey: QFIIAGASKDBNAF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.32, ALogP 2.35, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1cccc(NC(S)=NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1
InChIKey: RIFDCWYHMSGGOC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.39, ALogP 1.69, HBA 7, HBD 3, PSA 123.68, QED 0.24
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: PAYXLDKRJKESQR-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 437.48, ALogP 4.2, HBA 6, HBD 2, PSA 110.53, QED 0.47
Compound (SMILES): Clc1ccccc1C1SCC2Nc3ccccc3CN21
InChIKey: RYBMWOVWDBBANP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.83, ALogP 4.34, HBA 3, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): c1ccc(CCNc2ncnc3scc(C4COc5ccccc5O4)c23)cc1
InChIKey: WTYPTWTYRSIYOG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.48, ALogP 4.86, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): NCCc1nc2cc(Cc3ccc4[nH]c(CCN)nc4c3)ccc2[nH]1
InChIKey: CYBKIWNMUMLNTF-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 13846 nM (pChEMBL 4.860000133514404)
Descriptors: MW 334.43, ALogP 2.03, HBA 4, HBD 4, PSA 109.4, QED 0.43
Compound (SMILES): O=C1C=C(Nc2nc(O)cc(C(=O)O)n2)c2ccccc2C1=O
InChIKey: BCRIVNNGVIEOOU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant phosphatase activity of Cdc25B catalytic domain expressed in Escherichia coli BL21(DE3) using OMFP as substrate by spectrofluorimetric analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 311.25, ALogP 1.1, HBA 7, HBD 3, PSA 129.48, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)o2)cc1
InChIKey: GLPBRMZVWRUIJT-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 488.99, ALogP 4.19, HBA 6, HBD 0, PSA 80.06, QED 0.52
Compound (SMILES): CCc1ccc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1
InChIKey: MBFFIPLJCLYGOR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.47, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: JAWFLGRCBMOXLL-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 407.43, ALogP 1.55, HBA 6, HBD 2, PSA 98.66, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)c1cc(=O)nc2sc(-c3ccccc3)nn12
InChIKey: WYAHTOGILGNFOI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.41, ALogP 2.75, HBA 6, HBD 1, PSA 76.36, QED 0.61
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1
InChIKey: MGUKVRSJSHUHHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 516.02, ALogP 4.39, HBA 5, HBD 3, PSA 113.6, QED 0.37
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1N
InChIKey: MOQIBEHXBVLKRN-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 245.31, ALogP 2.05, HBA 6, HBD 1, PSA 69.1, QED 0.67
Compound (SMILES): O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1
InChIKey: FNZCQTSMYBQENZ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.64, ALogP 3.04, HBA 5, HBD 1, PSA 103.86, QED 0.61
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cc(C)ccc3n2C)c1
InChIKey: HENHDOMMHLNNDQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.38, ALogP 3.43, HBA 3, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O
InChIKey: PTCRTFWZHXBYBR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 362.39, ALogP 2.35, HBA 4, HBD 2, PSA 102.3, QED 0.8
Compound (SMILES): COc1ccc2nc3sc(C(=O)N4CCN(C)CC4)cc3cc2c1
InChIKey: KHBHRJDXLWCFES-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 341.44, ALogP 2.85, HBA 5, HBD 0, PSA 45.67, QED 0.72
Compound (SMILES): COc1cc(C2CC(=O)Oc3c(C(CCN4CCCC(C)C4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc(OC)c1OC
InChIKey: MJKLWLKIFXZGHF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 632.8, ALogP 6.49, HBA 9, HBD 0, PSA 78.93, QED 0.16
Compound (SMILES): O=C(c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: KULUJIKJDQNVTK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 541.52, ALogP 4.96, HBA 5, HBD 1, PSA 61.34, QED 0.47
Compound (SMILES): CCOC(=O)CSc1nnc(CSc2nc(N)c3c(C)c(C)sc3n2)n1-c1ccccc1
InChIKey: WMZSRLKAOKEYIJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 486.65, ALogP 4.42, HBA 11, HBD 1, PSA 108.81, QED 0.22
Compound (SMILES): Oc1c(CN2CCOCC2)ccc2ccccc12
InChIKey: XJKMEOFFCYJCGT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.31, ALogP 2.38, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): COc1ccccc1OCCSc1nc(O)c2ccccc2n1
InChIKey: VLXLDLIEDSADFW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.39, ALogP 3.52, HBA 6, HBD 1, PSA 64.47, QED 0.42
Compound (SMILES): CN(C)CCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21
InChIKey: JWYZSJVQTPWXAG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.36, ALogP 1.07, HBA 5, HBD 1, PSA 58.75, QED 0.76
Compound (SMILES): COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1nc(-c2ccc(F)cc2)c[nH]1
InChIKey: JSIGMVGYFJGCOO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 496.52, ALogP 4.81, HBA 7, HBD 3, PSA 118.48, QED 0.28
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: VFGFTDOTXGPWKW-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 303.81, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: NVFZNTUOXHQSPO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.31, ALogP 3.65, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1
InChIKey: OEAIPUAHXPTHBA-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 = 3083.85 nM (pChEMBL 5.510000228881836)
Descriptors: MW 401.49, ALogP 4.93, HBA 2, HBD 2, PSA 48.13, QED 0.48
Compound (SMILES): Cc1noc(NC(=O)c2ccc(Cl)c(Cl)c2)c1Cl
InChIKey: MWELORGSKQVOFZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.55, ALogP 4.2, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: STLUFKJTWQAKNP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.42, ALogP 2.23, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCCC(=O)c1ccc(N2CCCCCC2)c(F)c1
InChIKey: ZNPDQQQWUBOSSC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.36, ALogP 4.19, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: HVOQQMWUWZURRP-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 299.29, ALogP 2.38, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1
InChIKey: GACQCEMDDWKFKH-WQRHYEAKSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.47, ALogP 4.96, HBA 7, HBD 1, PSA 113.89, QED 0.25
Compound (SMILES): c1csc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
InChIKey: NMKZIRPXNGHTMZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.41, ALogP 2.71, HBA 9, HBD 0, PSA 73.79, QED 0.51
Compound (SMILES): COc1ccc(CN2C(=O)CN(C3CCCCCC3)C(=O)C2c2ccc(F)cc2)cc1
InChIKey: RTEWJWYAYNJONX-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 424.52, ALogP 4.47, HBA 3, HBD 0, PSA 49.85, QED 0.67
Compound (SMILES): CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1
InChIKey: OAZYZNIFBMDSFR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.37, ALogP -2.33, HBA 9, HBD 1, PSA 111.39, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: MKMBWHTYCKGOSU-ZHACJKMWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 5.39, HBA 5, HBD 2, PSA 67.16, QED 0.34
Compound (SMILES): CCOC(=O)c1ccccc1N=C(S)N1CCC(C)CC1
InChIKey: SDYKFBXFPCPMFH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.43, ALogP 3.51, HBA 3, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nccs1
InChIKey: YJCQYEFUYHEVTJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.71, ALogP 3.44, HBA 3, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1CCc1ccccc1
InChIKey: CNKLFHDJSHFYQM-SANMLTNESA-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 543.66, ALogP 5.12, HBA 8, HBD 1, PSA 81.62, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1
InChIKey: LRCCOUAEYZWLSU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.94, ALogP 3.17, HBA 5, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C
InChIKey: FMFVWJWZRXZWQT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 338.41, ALogP 1.87, HBA 6, HBD 2, PSA 87.47, QED 0.83
Compound (SMILES): Clc1ccccc1-c1nnc(-c2ccccc2Cl)o1
InChIKey: HJRVKBPHIYZIJK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 53850 nM (pChEMBL 4.269999980926514)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1
InChIKey: RXSRDKXZVLHOCO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 532.73, ALogP 4.21, HBA 6, HBD 3, PSA 121.6, QED 0.51
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2n1C
InChIKey: DDQKTTYHFWYIDN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.32, ALogP 3.46, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\N(C)C
InChIKey: DYEVIUBAPCNBQZ-WQLSENKSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.28, ALogP 1.76, HBA 5, HBD 0, PSA 79.05, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: BQQIHAGUYKMXAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.4, ALogP 3.61, HBA 4, HBD 3, PSA 79.46, QED 0.66
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)COc3ccc(Cl)cc3)cc21
InChIKey: KOQWLWFATUODIO-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 438.94, ALogP 5.49, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): COc1ccc(CN(CC2CCCO2)C(=O)c2cc3sccc3n2C)c(OC)c1
InChIKey: SYYLQWBPASJVID-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.53, ALogP 4.08, HBA 6, HBD 0, PSA 52.93, QED 0.58
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIKey: RDLLUIGPQHVJSD-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 463.87, ALogP 4.95, HBA 6, HBD 1, PSA 94.84, QED 0.25
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1nn(-c2ccccc2Cl)nc1CO
InChIKey: YWTQRNVXLKTOSQ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.91, ALogP 3.97, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): CN=C(S)N1N=C(c2ccc(Br)cc2)CC1c1ccc(N(C)C)cc1
InChIKey: JDQWFZOHRUJQJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.38, ALogP 4.58, HBA 3, HBD 1, PSA 31.2, QED 0.45
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCOCC2)C2CCCCC2)c(C)c1
InChIKey: IXBPRHVPROKSCA-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 408.56, ALogP 2.79, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc1OC
InChIKey: UDICXUBEONZJND-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.38, ALogP 0.44, HBA 7, HBD 3, PSA 114.47, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C2CCCC1CC(NC(=O)Nc1cccc(OC)c1)C2
InChIKey: OXJKFZSVAPINMV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.64, ALogP 4.97, HBA 4, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cccc(NC(=O)C(F)(F)F)c2)s1
InChIKey: DUZSBCPWHCFTQY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.35, ALogP 3.41, HBA 5, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1cccnc1
InChIKey: SAIBCHZWNYLMNC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.32, ALogP 2.89, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2c(Br)cc([N+](=O)[O-])cc2Br)o1
InChIKey: QZAFPMAGGBPCLS-BJMVGYQFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.1, ALogP 3.73, HBA 5, HBD 2, PSA 97.41, QED 0.31
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ccccc1
InChIKey: JSTDAVYXINFTFX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 235.27, ALogP 2.48, HBA 5, HBD 0, PSA 60.96, QED 0.61
Compound (SMILES): COn1c(SC(C)C)nc2ccccc2c1=O
InChIKey: FQIHYQUHCCSUFP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.32, ALogP 1.96, HBA 5, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)nn(C)c1C
InChIKey: VTFHVACZOJNMJU-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 456.57, ALogP 2.87, HBA 6, HBD 1, PSA 93.53, QED 0.56
Compound (SMILES): CC(=O)c1c(COC(=O)c2cccnc2)nc2ccccc2[n+]1[O-]
InChIKey: KCRWYDLSCHKTSX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.31, ALogP 1.82, HBA 6, HBD 0, PSA 96.09, QED 0.31
Compound (SMILES): Cl.Clc1ccc(OCCCN2CCc3ccccc3C2)c(Br)c1
InChIKey: YCVUVSZKXIAYMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.71, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccc(F)cc1
InChIKey: VSPDCSSRROXDMQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.52, ALogP 2.72, HBA 7, HBD 1, PSA 73.97, QED 0.56
Compound (SMILES): Cn1c(Sc2ccc(-c3cccnc3)n2C)ccc1-c1cccnc1
InChIKey: KJMDINXKZZGZAN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.46, ALogP 4.64, HBA 5, HBD 0, PSA 35.64, QED 0.54
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21
InChIKey: WJGHFXLZOYGTCR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 382.9, ALogP 4.46, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)cc2)CC1
InChIKey: WXLMGFYSOOGRBV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.67, ALogP 1.15, HBA 6, HBD 0, PSA 81.24, QED 0.6
Compound (SMILES): O=C(O)c1c2c(nc3ccc(Cl)cc13)CCC2
InChIKey: BRXPKYDOKVSIJG-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  13210 nM (pChEMBL 4.879000186920166)
Descriptors: MW 247.68, ALogP 3.08, HBA 2, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIKey: HNLKVFHRRQVMPH-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 239.3, ALogP 0.74, HBA 4, HBD 2, PSA 84.55, QED 0.75
Compound (SMILES): O=C(NC(=O)c1ccccc1O)c1ccc(C(F)(F)F)cc1
InChIKey: UHQHSGCKGVRYHM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.24, ALogP 2.98, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CSc1nsc(/C=C/Nc2cccc(Cl)c2)c1C#N
InChIKey: PIVJUWQZDWVUGW-AATRIKPKSA-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 307.83, ALogP 4.47, HBA 5, HBD 1, PSA 48.71, QED 0.85
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: VNLAHBGITASOLR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.33, ALogP 1.48, HBA 5, HBD 2, PSA 112.65, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(O)c2)nc1
InChIKey: NNYOVCUVGRANPP-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 384.39, ALogP 3.95, HBA 5, HBD 1, PSA 83.64, QED 0.57
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccco1
InChIKey: NSELQGFWTNIMKO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.36, ALogP 3.52, HBA 6, HBD 2, PSA 99.03, QED 0.7
Compound (SMILES): CC(C)OCCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChIKey: JTYSTWZBWKRGEY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.62, ALogP 4.93, HBA 7, HBD 0, PSA 96.7, QED 0.25
Compound (SMILES): CN(C)c1oc(-c2ccccc2Cl)nc1S(=O)(=O)c1ccccc1
InChIKey: ZGOUDMAXJJTRQS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 362.84, ALogP 3.89, HBA 5, HBD 0, PSA 63.41, QED 0.7
Compound (SMILES): CCOC(=O)CC(=O)Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2
InChIKey: FWBDHQIVHNXWEU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.47, ALogP 4.81, HBA 6, HBD 1, PSA 90.41, QED 0.31
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCCC2)cc1
InChIKey: OTLSGXUBILVHRU-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 457.58, ALogP 4.41, HBA 6, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: BBBHPKGECCALBC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.51, ALogP 2.9, HBA 7, HBD 0, PSA 74.99, QED 0.59
Compound (SMILES): N#Cc1c(S)nc2c(c1-c1cccnc1)CCCC2
InChIKey: VBAIBNJKSSGRCE-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 267.36, ALogP 3.18, HBA 4, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: LAORXLLYQCDIFB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 271.32, ALogP 0.21, HBA 4, HBD 0, PSA 62.32, QED 0.68
Compound (SMILES): CN(C)CCC(=O)c1ccc2c(c1)OCO2.Cl
InChIKey: QHGCYDCHZJJDKB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 221.26, ALogP 1.55, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1
InChIKey: MJILPSFYCSSWTI-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.37, ALogP 1.9, HBA 5, HBD 0, PSA 75.35, QED 0.83