lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccn(Cc2ccccc2)c2ccccc12
InChIKey: KJOJZDHUUHJSOJ-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 235.29, ALogP 3.05, HBA 2, HBD 0, PSA 22, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)C(c1ccccc1)c1ccccc1
InChIKey: ZTHREGRISOQGIK-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 465.55, ALogP 5.01, HBA 4, HBD 1, PSA 65.79, QED 0.43
Compound (SMILES): CC(C)c1nc2ccc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cc2o1
InChIKey: PJHBRSLHCSNWDD-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 440.98, ALogP 4.55, HBA 5, HBD 1, PSA 61.61, QED 0.55
Compound (SMILES): COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: NAAZOUSRAVRLLT-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.25, ALogP 5.35, HBA 4, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: ZRBINTUCLIFRCA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.43, ALogP 2.52, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: SCNSJQHJDJRHRM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.9, ALogP 4.66, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1ccccc1
InChIKey: HDRRBZZHOBBGKT-ACCUITESSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.39, ALogP 4.28, HBA 5, HBD 0, PSA 53.35, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(O)cc1
InChIKey: WQARQAQVDFDXCQ-KRXBUXKQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 303.7, ALogP 3.85, HBA 4, HBD 1, PSA 80.44, QED 0.4
Compound (SMILES): Cc1ccccc1C1C2=C(O)c3ccccc3C2=Nc2nn(-c3ccccc3)c(O)c21
InChIKey: SCRQQRSKVQSOIV-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 405.46, ALogP 5.44, HBA 5, HBD 2, PSA 70.64, QED 0.47
Compound (SMILES): c1ccc(-c2nnn(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIKey: LINSLAJXFUEMGO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.38, ALogP 3.27, HBA 4, HBD 0, PSA 43.6, QED 0.85
Compound (SMILES): Cc1ccc2nc(N3CCN(C=O)CC3)nc(-c3ccccc3)c2c1
InChIKey: MPBDJZHWZQFXAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 2.88, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: JLGKOPXKDAPDID-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.52, ALogP 5.05, HBA 5, HBD 0, PSA 39.68, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)C3C(c4ccccc4)(C2=O)C3(c2ccccc2)c2ccccc2)cc1
InChIKey: MHIKHQCDLHOZJB-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 429.52, ALogP 5.42, HBA 2, HBD 0, PSA 37.38, QED 0.41
Compound (SMILES): O=S(=O)(O)c1ccc(N=Nc2ccccc2)cc1
InChIKey: AJMNDPOSKIBVGX-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 262.29, ALogP 3.35, HBA 4, HBD 1, PSA 79.09, QED 0.68
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIKey: WVBUHONLZDKKQM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.5, ALogP 3.19, HBA 10, HBD 1, PSA 128.15, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)cc1OC
InChIKey: UDXAMDACTCRGAO-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 429.48, ALogP 4.91, HBA 6, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C#N)nc(Oc3ccc(Cl)cc3)n2)cc1
InChIKey: ROCICKXJXWCYTD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.77, ALogP 4.47, HBA 5, HBD 0, PSA 68.03, QED 0.7
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)c1
InChIKey: LVYVUROZBDFRGK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.43, ALogP 4.5, HBA 5, HBD 0, PSA 41.49, QED 0.63
Compound (SMILES): O=c1c2ccccc2oc2cc(O)c([C@@H]3COC[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(O)c12
InChIKey: VWRKYBUZHOWXHY-RBLLVZEOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 418.4, ALogP 0.16, HBA 9, HBD 6, PSA 160.82, QED 0.32
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1N=Nc1cccc(O)c1
InChIKey: CQKRKYXHDDNWHB-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 3.27, HBA 5, HBD 1, PSA 77.62, QED 0.88
Compound (SMILES): CCOc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1
InChIKey: ICNJSJVTDVPKGT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 491.59, ALogP 5.34, HBA 5, HBD 2, PSA 72.36, QED 0.29
Compound (SMILES): C=C[C@](C)(O)CCC1C(=C)CCC2[C@@](C)(CO)CCC[C@@]12C
InChIKey: IERFAZQCIAZODG-PBDJWPIDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.49, ALogP 4.47, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21)C(=O)NCc1ccco1
InChIKey: OJUNXWCXLGPULU-RYDKOVQSSA-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 427.53, ALogP 2.7, HBA 5, HBD 2, PSA 91.65, QED 0.71
Compound (SMILES): COC(=O)Cn1c(=O)c(=O)n(CC(=O)OC)c2ccccc21
InChIKey: SVGOBWKEWJAXOI-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 306.27, ALogP -0.49, HBA 8, HBD 0, PSA 96.6, QED 0.56
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)N(C)c3cccc(Cl)c3)cc1CO2
InChIKey: OYZDXQBIMGFSKF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.87, ALogP 5.55, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=c1oc(-c2cccs2)nc2ccc(Br)cc12
InChIKey: VTNDHPKZNGVIQF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.16, ALogP 3.68, HBA 4, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc32)cc1
InChIKey: UZJKJGUQVAPYHL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 531.63, ALogP 4.97, HBA 7, HBD 2, PSA 90.82, QED 0.28
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccccc1
InChIKey: JPEMTZCCPMRZII-GXDHUFHOSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 336.39, ALogP 1.63, HBA 6, HBD 0, PSA 97, QED 0.79
Compound (SMILES): COc1cc(C=O)ccc1OCCCCOc1ccccc1[N+](=O)[O-]
InChIKey: XPXRJGQKJIBJEJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.35, ALogP 3.65, HBA 6, HBD 0, PSA 87.9, QED 0.28
Compound (SMILES): Cl.O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIKey: AHCJSCIBHORNDI-LCFORMMBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 14011 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCCc1ccccc1
InChIKey: CDIZCPPXVIAKBJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.35, ALogP 2.17, HBA 6, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIKey: OOYQRVPZOGWCNP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.31, ALogP 3.87, HBA 4, HBD 0, PSA 64.35, QED 0.53
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc(F)cc1
InChIKey: HJEHWLYLNUPOIV-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 429.5, ALogP 3.11, HBA 8, HBD 1, PSA 81.81, QED 0.48
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)C3CCCO3)s2)cc1
InChIKey: JDUKUMMTDHDZTH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.4, ALogP 3.16, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CCC(C)NCCOCCOc1cc(C)c(Cl)c(C)c1.O=C(O)C(=O)O
InChIKey: ACUWZLLEHAXVBF-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 299.84, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1
InChIKey: AMFSFQAPZGUBIW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.41, ALogP 2.39, HBA 5, HBD 2, PSA 93.73, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(OC(=O)c2ccoc2C)c1
InChIKey: YESCZKKCQXCGBY-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 259.26, ALogP 2.77, HBA 4, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): CC(C)(C)[C@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@@H](OCCCCO)C1
InChIKey: DLKYZMUVAPYQRL-JTHBVZDNSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.59, ALogP 3.41, HBA 5, HBD 1, PSA 62.24, QED 0.64
Compound (SMILES): COc1ccc(-c2cn3cc(C)ccc3n2)cc1Br
InChIKey: ZNFUABFFPMZGHF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 317.19, ALogP 4.08, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCCn2ccnc2)cc1[N+](=O)[O-]
InChIKey: GVZYMFAHTPLKOQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.31, ALogP 1.92, HBA 5, HBD 1, PSA 90.06, QED 0.5
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIKey: PXSZMMUKDQJRQY-UKTHLTGXSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 268.27, ALogP 2.69, HBA 3, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1
InChIKey: FTBLWZCIGUUPFA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 419.5, ALogP 2.68, HBA 6, HBD 0, PSA 86.05, QED 0.74
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VEBLVGTTXCIRFH-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 364.4, ALogP 2.1, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): CC1CCN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)CC1
InChIKey: DJUOPMBBBXMCHD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.39, ALogP 2.51, HBA 3, HBD 1, PSA 62.4, QED 0.88
Compound (SMILES): C1CCC(Nc2nnnn2C2CCCCC2)CC1
InChIKey: OUHRGNZCIPEWCP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.36, ALogP 2.92, HBA 5, HBD 1, PSA 55.63, QED 0.89
Compound (SMILES): COc1cccc(OCc2nc3ccccc3n2C)c1
InChIKey: UXSGERDZQITDMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.32, ALogP 3.16, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): CCOCCCNC(=O)C1CCCN1C(=O)NC1CCCCC1
InChIKey: UPYXCWXFJPZZFY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.45, ALogP 2.04, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Oc1cc(-c2ccccc2)nc2cc(-c3ccco3)nn12
InChIKey: NQYMDNZHTXEFML-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 277.28, ALogP 3.36, HBA 5, HBD 1, PSA 63.56, QED 0.61
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cccc(F)c1
InChIKey: CVESGQWAPMFYMU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.32, ALogP 3.58, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1ccccc1
InChIKey: FPVJOTGFDBZTCB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.5, ALogP 3.33, HBA 7, HBD 1, PSA 85.32, QED 0.47
Compound (SMILES): CCOc1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: JAYULHAUSGCINB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 4.58, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)CCSc2ccccc2)ccc1Br
InChIKey: XAUJNQXMCXCIEB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.28, ALogP 4.88, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIKey: NKTKIUMYRPZGOC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 11202 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.44, ALogP 4.24, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1
InChIKey: PIIFAANRDWMJIR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.53, ALogP 4.46, HBA 7, HBD 1, PSA 94.59, QED 0.41
Compound (SMILES): O=C(O)c1cc2ccccc2c2cc(Br)ccc12
InChIKey: UEWHMHUEUVHQQH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.14, ALogP 4.45, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(S)=NC(C)c3ccccc3)CC2)cc1
InChIKey: KKDKQBGYJWJBAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.51, ALogP 3.86, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Oc2ccccc2)CC1
InChIKey: RFTRUUNLPOVBEM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.37, ALogP 3.02, HBA 4, HBD 0, PSA 42.01, QED 0.87
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Br)cc1
InChIKey: VUZMQDYNFPBTFX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.11, ALogP 4.7, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CCOc1ccc(C(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: UTKLFCYTBLMXAG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.42, ALogP 2.23, HBA 4, HBD 0, PSA 55.84, QED 0.84
Compound (SMILES): c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: AIAISCQREGDMJM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.4, ALogP 3.06, HBA 5, HBD 0, PSA 45.4, QED 0.74
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cccnc1
InChIKey: RXHLVGGITZONEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.34, ALogP 2.43, HBA 5, HBD 2, PSA 97.16, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIKey: WNMJRAUNFFYVKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.7, ALogP 1.94, HBA 6, HBD 2, PSA 85.95, QED 0.82
Compound (SMILES): C/C=C/Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: NKGZSVBQVPISAT-ONEGZZNKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 299.13, ALogP 0.76, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): Cn1c(CSc2nc3ccccc3n2C)nc2ccccc21
InChIKey: YWTRGAAMRFWJOR-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 308.41, ALogP 3.75, HBA 5, HBD 0, PSA 35.64, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1cccs1
InChIKey: GDPNFDAGTJPVRG-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 352.42, ALogP 3.53, HBA 6, HBD 1, PSA 85.34, QED 0.85
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccco3)cc2)cc1OC
InChIKey: KOCIDWRLBKEZHJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.4, ALogP 3.8, HBA 7, HBD 1, PSA 91.41, QED 0.54
Compound (SMILES): Cc1ccc(C(c2cccc(Br)c2)c2c(C)[nH]c3ccccc23)s1
InChIKey: SHXUEMZQYBNTBF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.35, ALogP 6.79, HBA 1, HBD 1, PSA 15.79, QED 0.39
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)NCc3ccco3)cn(C3CCCCC3)c(=O)c21
InChIKey: ZXDAJGAUBPUVCD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.48, ALogP 4.52, HBA 5, HBD 1, PSA 69.17, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: MQXMYWVZKDOMBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.91, ALogP 2.97, HBA 5, HBD 1, PSA 109.62, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(Oc3cccc(C)c3)c3ccccc23)cc1
InChIKey: PJHTVPXMJKSJMV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.4, ALogP 5.71, HBA 3, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): O=S(=O)(NC1CCCCC1N1CCOCC1)c1ccc(Cl)cc1
InChIKey: AYQCZQKMGKDZPS-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 358.89, ALogP 2.26, HBA 4, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)NCc4ccc(SC)cc4)cc3c2=O)cc1
InChIKey: HRUUXIKMNCSQJP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.57, ALogP 4.41, HBA 6, HBD 1, PSA 73.22, QED 0.41
Compound (SMILES): Cc1c(N=Nc2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: DCCUAOUTZOLKIT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 308.34, ALogP 3.61, HBA 6, HBD 1, PSA 71.88, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)cc1
InChIKey: MARAMZAUIOXFDZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 > 29906 nM (pChEMBL 4.52400016784668)
Descriptors: MW 344.35, ALogP 5.62, HBA 3, HBD 0, PSA 56.03, QED 0.36
Compound (SMILES): COc1cccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)c1
InChIKey: SROVOWKANHXQDM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.34, ALogP 2.64, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2C#N)s1
InChIKey: UNGJZOCYGUVQOH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.61, ALogP 5.44, HBA 8, HBD 1, PSA 100.79, QED 0.33
Compound (SMILES): c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1
InChIKey: LZDXZPOBLINBEO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1
InChIKey: HXLYPVMHUONASP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.44, ALogP 1.5, HBA 8, HBD 3, PSA 124.16, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIKey: ZFJFHRNBWVLHDQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.55, ALogP 4.61, HBA 6, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)c1
InChIKey: OUDCDZONTZOKPH-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 448.5, ALogP 4.6, HBA 8, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): CCC(C)OC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Cl-]
InChIKey: SVJCYAIXYGVMCF-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6588 nM (pChEMBL 5.179999828338623)
Descriptors: MW 340.53, ALogP 3.64, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(CC)c(C#N)c(=O)n12
InChIKey: PXLFFMUIDMSQQS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 367.37, ALogP 1.5, HBA 9, HBD 0, PSA 111.51, QED 0.63
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccccc1
InChIKey: ZVGYNZBWUXZHDI-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 299.37, ALogP 3.3, HBA 3, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): COc1ccc(-c2nc(N)ncc2-c2csc(C)n2)c(O)c1OC
InChIKey: PBXCLSIGKWUSSD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.4, ALogP 2.88, HBA 8, HBD 2, PSA 103.38, QED 0.75
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DOJUWAWLBGUOGH-IQGXZWDMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 606.7, ALogP 4.87, HBA 6, HBD 0, PSA 84.74, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2ccc(C(=O)NCCOC(=O)C3CCCCC3)cc2s1
InChIKey: UVDNNHHBUQKGKL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.48, ALogP 3.11, HBA 6, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(O)n[nH]2)c1
InChIKey: RLSSLPUZGLOKKF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 205.17, ALogP 1.69, HBA 4, HBD 2, PSA 92.05, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)sc(C)c1C
InChIKey: YIBMSRVLUASJEX-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 449.33, ALogP 5.21, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): COC(=O)C1(C)Nc2ccccc2C(=O)N1c1ccccc1C
InChIKey: FRZAADRGBQOEKU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.87