lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1oc2ccccc2cc1-c1nc2ccccc2c(=O)[nH]1
InChIKey: IOHWHJVTNWBILZ-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 289.29, ALogP 2.82, HBA 4, HBD 2, PSA 82.74, QED 0.56
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCC2
InChIKey: LCERXWIRJHYLSX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.34, ALogP 4.74, HBA 6, HBD 1, PSA 83.85, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1C
InChIKey: IVVNWJXTPIWGPX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 405.89, ALogP 5.52, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)noc1-2
InChIKey: RPMGRWSWGYXZOA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.91, ALogP 4.91, HBA 6, HBD 1, PSA 82.18, QED 0.47
Compound (SMILES): O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1)c1cccs1
InChIKey: NIQCHKPMMBEDPW-UHFFFAOYSA-O
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 487.57, ALogP 4.61, HBA 6, HBD 1, PSA 107, QED 0.35
Compound (SMILES): Cc1cc2nc(O)cc(-c3ccccc3)n2n1
InChIKey: UXZWCEIXHWAVDX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XGYUNGSPWLTXHR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8190 nM (pChEMBL 5.086999893188477)
Descriptors: MW 412.42, ALogP 3.69, HBA 6, HBD 1, PSA 115.61, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NCc3ccncc3)CC2)cc1
InChIKey: VGQAEDVPHTYHNV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.5, ALogP 3.55, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: LNKQASMLFLUOQP-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 338.48, ALogP 2.75, HBA 6, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): CN1CCC(n2[nH]c(-c3ccccc3)c(Cc3ccccc3)c2=O)CC1
InChIKey: KMGARVOVYXNAOF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.46, ALogP 3.7, HBA 3, HBD 1, PSA 41.03, QED 0.78
Compound (SMILES): O=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)C(c1ccccc1)c1ccccc1
InChIKey: KNKQXJMGZSYPGW-XMHGGMMESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.54, ALogP 4.15, HBA 5, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): C[C@@H](C(=O)Nc1nc(-c2ccccn2)cs1)N1C(=O)C2CCCCC2C1=O
InChIKey: NDQHTLIFUJVWEW-HIFPTAJRSA-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 384.46, ALogP 2.71, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nc4nncc-4c(O)n3-c3ccc(Br)cc3)CC2)cc1
InChIKey: LKIKHLNFNOPWBC-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 555.46, ALogP 3.68, HBA 9, HBD 1, PSA 96.61, QED 0.28
Compound (SMILES): O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1
InChIKey: RFQMZGJBWPWXMW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 348.4, ALogP 3.84, HBA 3, HBD 2, PSA 71.19, QED 0.7
Compound (SMILES): CCN1CCN(Cc2c(C)nc3ccc(OC)cc3c2O)CC1
InChIKey: ZDYZJDRBGCYHTM-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 315.42, ALogP 2.39, HBA 5, HBD 1, PSA 48.83, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)cc1
InChIKey: CVOZLFVDBNCITC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 471.65, ALogP 3.47, HBA 7, HBD 2, PSA 101.21, QED 0.55
Compound (SMILES): O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21
InChIKey: PIKRNZMPJIATLR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.33, ALogP 2.62, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c1
InChIKey: KRYIDHBPISMBFP-BOPFTXTBSA-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 450.56, ALogP 3.11, HBA 7, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: QYDOCSVEPWCBHN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 479.53, ALogP 4.62, HBA 7, HBD 1, PSA 94.05, QED 0.18
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc(Br)o1
InChIKey: COIGSIMGQRLSOY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.2, ALogP 3.79, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): CCOC(=O)c1nc2nc(C)cc(O)n2n1
InChIKey: YPZDZNUPPBRMCC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 222.2, ALogP 0.32, HBA 7, HBD 1, PSA 89.61, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1
InChIKey: KPQNLKSKKSNKGB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.41, ALogP 5.07, HBA 4, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): OC1(c2ccccc2)ON=C(c2ccccc2)C1(Cl)Cl
InChIKey: FTRQKNOKNVOAOI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 308.16, ALogP 3.44, HBA 3, HBD 1, PSA 41.82, QED 0.86
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCC1CCCO1
InChIKey: AIPQAXWNBFJZCQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.33, ALogP 2.87, HBA 6, HBD 1, PSA 71.08, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: PGGMHRJBXICCSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.44, ALogP 3.67, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): COCCN(C(=O)COC(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: JCUWPMXFNNXTOZ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 19681 nM (pChEMBL 4.710000038146973)
Descriptors: MW 498.56, ALogP 1.55, HBA 9, HBD 2, PSA 136.72, QED 0.43
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(F)cc3)c2c1C
InChIKey: IRAPHWYKNOXNCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 417.46, ALogP 3.64, HBA 8, HBD 1, PSA 90.41, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1Cl
InChIKey: SGNGUDXRUQKQAB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.71, ALogP 4.2, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CC(Sc1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: ICAPZBMDPXFTEK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.84, ALogP 3.87, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cccc(Cl)c1Cl
InChIKey: IJTLWZPUGZBFLA-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human RAD51 binding to single stranded DNA by fluorescence polarization assay
Measurement: IC50 = 14880 nM (pChEMBL 4.829999923706055)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CCn1c(CCNC(=O)c2ccc(F)cc2)nc2ccccc21
InChIKey: FMRJTUNPMWAPIF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.36, ALogP 3.17, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3OC)n2)cc1
InChIKey: RAQWYGYEGUADAI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 501.63, ALogP 5.77, HBA 7, HBD 1, PSA 84.24, QED 0.29
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)o1
InChIKey: JQGFATHZOLQFLA-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 348.19, ALogP 3.27, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC2CCCC2)cc1.Cl
InChIKey: PUCDOKPRZDEUAH-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 292.38, ALogP 1.92, HBA 4, HBD 3, PSA 70.59, QED 0.72
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)N(C)c3cccc(C(F)(F)F)c3)cc1CO2
InChIKey: XOEBRYHWVSJQKV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.43, ALogP 5.91, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12
InChIKey: FMTDIUIBLCQGJB-KXPGYZOPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3ccccc3F)o2)c2ccc(F)cc2)cc1
InChIKey: LJVNNQWPOZMUFH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.5, ALogP 5.35, HBA 6, HBD 0, PSA 68.46, QED 0.33
Compound (SMILES): Cc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1
InChIKey: BXKVSJQXIZTPAM-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 301.42, ALogP 3.39, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): COc1ccc(C(=O)CSc2nc(-c3ccccn3)nc(C)c2Cl)cc1
InChIKey: WGQBGYVQPKRDOQ-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 385.88, ALogP 4.48, HBA 6, HBD 0, PSA 64.97, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2-c2nnn(CC(=O)Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: UXHWFHHPZVDVGY-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 470.49, ALogP 3.31, HBA 8, HBD 2, PSA 120.26, QED 0.44
Compound (SMILES): CCOC(=O)CN(C)Cc1c[nH]c2ccccc12
InChIKey: CFTKRDGTCUSSMY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.31, ALogP 2.16, HBA 3, HBD 1, PSA 45.33, QED 0.82
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c2ccccc2n1
InChIKey: RIGOHJMJKOQCRR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.57, ALogP 6.27, HBA 6, HBD 1, PSA 92.08, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: TYHZKRJCWFNMQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 2.94, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: BOHXGYLWOPXIAL-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 429.59, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)cn2c(C)cc(C)nc12
InChIKey: AROQIPUWZFGQRH-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 294.35, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)c1cn([C@H]2COC[C@H]2O)nn1
InChIKey: WKBCVDFMLPSDCO-XDPZJVTNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 614.7, ALogP 4.12, HBA 11, HBD 1, PSA 126.52, QED 0.11
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: PFGCIXIPNOXYNS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.68, ALogP 3.23, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: ZFIZMFAHNFGOCJ-GEVAWUEVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.48, ALogP 2.13, HBA 10, HBD 1, PSA 151.69, QED 0.4
Compound (SMILES): CCOCCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: XPWBENDIQCELDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 2.9, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIKey: VAOJYCBKRSZXDE-MDZDMXLPSA-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 298.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): Cc1cccc(CSc2ccc(-c3cccs3)nn2)c1
InChIKey: VAYCVFPOMDYURN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.44, ALogP 4.81, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): COc1cc2c(C(=O)O)c(C)n(CC(C)C)c2c2ccccc12
InChIKey: AZCUVGWVIFHFQJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.38, ALogP 4.47, HBA 3, HBD 1, PSA 51.46, QED 0.77
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OOQCTFLZJJMJEW-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 457.35, ALogP 1.49, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CNC2CCCCC2)c2cc(C)ccc21.O=C(O)C(=O)O
InChIKey: JNXDYQWCFINFHB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y1 (NPY-Y1). (Class of assay: confirmatory) [Related pubchem assays: 1040, 1255, 1254 ]
Measurement: IC50 = 6837 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.48, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)SC1=NSC2=NC(=O)/C(=C\c3c[nH]c4ccccc34)C(=N)N21
InChIKey: VMFLQKBSIZVWLZ-UZIRPGAUSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 18601 nM (pChEMBL 4.730000019073486)
Descriptors: MW 369.48, ALogP 3.89, HBA 5, HBD 2, PSA 84.67, QED 0.62
Compound (SMILES): CCCC(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: OAGGTMSJWAFZPB-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 408.51, ALogP 2.81, HBA 7, HBD 0, PSA 80.29, QED 0.57
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: YHGHJRWUQFCUHL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.98, ALogP 5.09, HBA 5, HBD 1, PSA 109.62, QED 0.37
Compound (SMILES): Cn1nnc2cc(NC(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21
InChIKey: KGHWGUAQZYFMMA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.43, ALogP 3.4, HBA 4, HBD 1, PSA 63.05, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1Cl
InChIKey: CAFYEPYVBRKNIF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.93, ALogP 3.31, HBA 5, HBD 2, PSA 62.83, QED 0.72
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1cccc(NC(=O)/C=C/c2cccs2)n1
InChIKey: JWYIVJUJWDLXNP-GFULKKFKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.48, ALogP 4.51, HBA 5, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: FAVRMHZHOQIBIC-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 509.02, ALogP 4.43, HBA 7, HBD 1, PSA 115.61, QED 0.28
Compound (SMILES): Cc1ccc(-n2ncc3c(Nc4ccc5c(c4)OCCO5)ncnc32)cc1Cl
InChIKey: KWNUKXQAESJENF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.83, ALogP 4.29, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3cccs3)C(S)=NCc3ccco3)cc12
InChIKey: VDYCXMITVKSANL-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 437.59, ALogP 5.7, HBA 5, HBD 2, PSA 61.86, QED 0.23
Compound (SMILES): CC1CCCCN1C(=S)NC(=O)c1cccs1
InChIKey: MMKGJVJYGQNASQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 268.41, ALogP 2.64, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(c1cccs1)N1CCC(c2ccccc2)C1
InChIKey: CRZWGLPTVJNIKA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 257.36, ALogP 3.38, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)c3cccc1c23
InChIKey: ZDULWWLCYAFFSI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.35, ALogP 1.43, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): Cc1cc(-c2ccccc2C(=O)O)on1
InChIKey: DOXATDDQCQGUMV-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 203.2, ALogP 2.35, HBA 3, HBD 1, PSA 63.33, QED 0.81
Compound (SMILES): COc1ccccc1CCNC1CCC(C(C)(C)C)CC1
InChIKey: WHIGUJZLRRODIW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.46, ALogP 4.43, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)c1
InChIKey: CWLCGYHWRMXEEF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.94, ALogP 3.91, HBA 8, HBD 2, PSA 132.85, QED 0.44
Compound (SMILES): CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccn1
InChIKey: AIVBIMLPKQJCSA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.38, ALogP 3.41, HBA 5, HBD 1, PSA 62.66, QED 0.78
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1
InChIKey: ZMSCBMLCAQFCJT-NTCAYCPXSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.44, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): O=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1
InChIKey: MXYNFNGRYPQLKC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.16, ALogP 2.87, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1
InChIKey: ZRXVJSBAMYUVFT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.47, ALogP 4.45, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(C)ccc2C)CC1
InChIKey: FUZDJVGQYUNEFY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 468.56, ALogP 1.37, HBA 9, HBD 0, PSA 94.6, QED 0.56
Compound (SMILES): O=C(O)c1cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Cl
InChIKey: FPDXXPAYGWNPGL-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.86, ALogP 1.64, HBA 9, HBD 2, PSA 112.94, QED 0.74
Compound (SMILES): O=P(O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)O
InChIKey: VBINFZXCKFAQDK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 416.3, ALogP 1.92, HBA 4, HBD 4, PSA 133.52, QED 0.34
Compound (SMILES): COC(=O)c1sccc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: HVOQWRCSMNJCSA-QPJJXVBHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.79, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCOc1ccc(N2C(=O)CS/C2=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIKey: KPULCLGOVHBQHV-WYMLVPIESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.68, ALogP 4.5, HBA 5, HBD 0, PSA 72.68, QED 0.53
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1
InChIKey: SWYXAMMGGMRCCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.49, ALogP 4.06, HBA 6, HBD 0, PSA 65.8, QED 0.74
Compound (SMILES): O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccnc1
InChIKey: VLVQBCPQUOXMNL-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 449.32, ALogP 1.2, HBA 6, HBD 3, PSA 125.95, QED 0.52
Compound (SMILES): CCC(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1
InChIKey: FRRIXPJDAYLOMV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.4, ALogP 3.48, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): C=CCCc1ccc(C#N)c(SCc2c(C(=O)OCC)c3cc(OC(C)=O)c(Br)cc3n2C)n1
InChIKey: WTCPGENTHGBTOT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 542.46, ALogP 5.72, HBA 8, HBD 0, PSA 94.21, QED 0.15
Compound (SMILES): CCOC(=O)c1sc2nc(C3CC3)cc(-c3ccc(F)cc3)c2c1N
InChIKey: KVLQRCMCEFOEHG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 356.42, ALogP 4.74, HBA 5, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): CC(C)(C)N=C(S)NCc1ccc2c(c1)OCO2
InChIKey: CQNPXCUJWMTUQT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.37, ALogP 2.59, HBA 3, HBD 2, PSA 42.85, QED 0.49
Compound (SMILES): CC1(C)Oc2ccc(NC(=O)c3ccco3)cc2O1
InChIKey: BNCBHEVASLYXPH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 259.26, ALogP 3.04, HBA 4, HBD 1, PSA 60.7, QED 0.9
Compound (SMILES): O=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Cl)cc1
InChIKey: QQNSWHYTNQQCRE-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 424.87, ALogP 2.49, HBA 7, HBD 2, PSA 93.84, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)cc(OC)c1OC
InChIKey: HJSDNTDYNGPWOM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.25, ALogP 4.93, HBA 6, HBD 1, PSA 82.82, QED 0.61
Compound (SMILES): CCC(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIKey: VBQKUPPYJZSZNJ-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 350.37, ALogP 4.07, HBA 4, HBD 2, PSA 92.47, QED 0.54