lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)c1
InChIKey: DPRQAHPQYRUTPT-WJDWOHSUSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 415.49, ALogP 3.73, HBA 6, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCN2CCOCC2)s1
InChIKey: WPXFSNGMZLBBMX-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.64, ALogP 2.21, HBA 9, HBD 1, PSA 105.67, QED 0.59
Compound (SMILES): N#CC1(c2nc3ccccc3[nH]2)CC1c1ccc2c(c1)OCO2
InChIKey: TYDDUVFUIBKIET-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.32, ALogP 3.24, HBA 4, HBD 1, PSA 70.93, QED 0.79
Compound (SMILES): NC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCCC2
InChIKey: LCHVRVJNBNSFHV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.38, ALogP 1.84, HBA 4, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): CCC(C)c1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1
InChIKey: ZOHUDETUNXAXKB-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 338.46, ALogP 3.85, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): Cc1cccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)Nc4ccccc4F)cc3c2=O)c1
InChIKey: GVQSHGCUBHNIIN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.53, ALogP 3.75, HBA 4, HBD 3, PSA 108.13, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N
InChIKey: KYYHYCQDJPMGQP-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 384.45, ALogP 5.85, HBA 5, HBD 1, PSA 55.98, QED 0.56
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c(C)n1Cc1ccco1
InChIKey: OJNSATYKBPLXMH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.45, ALogP 3.18, HBA 5, HBD 1, PSA 84.55, QED 0.63
Compound (SMILES): Cc1ccc(C)c(CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)c1
InChIKey: NXFHYLGHJJQHOK-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 453.59, ALogP 3.55, HBA 7, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): CCCC[C@H]1C[C@@H]1[C@@H]1N(C(C)=O)[C@H](c2cccc(OC)c2)CC12CC2
InChIKey: IBWOTHQNCCAIFN-FIRPJDEBSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.5, ALogP 4.96, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Cc1ccsc1CN(C)c1ncnc2ccc(-c3ccoc3)cc12
InChIKey: QASZHVBKEAXRMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.43, ALogP 4.9, HBA 5, HBD 0, PSA 42.16, QED 0.53
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NC1CCCC1
InChIKey: AMNJKQGHJJDIFI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.9, ALogP 3.61, HBA 4, HBD 1, PSA 78.19, QED 0.78
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(N3CCN(c4ccc(F)cc4)CC3)nc12
InChIKey: LGPUXWKTSIGZML-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.4, ALogP 2.28, HBA 6, HBD 0, PSA 57.92, QED 0.67
Compound (SMILES): O=C1CC(NNc2ccccc2)C(=O)N1c1ccc(N2CCCCC2)cc1
InChIKey: IZNNQIHVFFVRFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 2.93, HBA 5, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: LXKRGDAHTGGIQA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3999.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.38, ALogP 2.5, HBA 6, HBD 1, PSA 108.93, QED 0.64
Compound (SMILES): c1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)cc1
InChIKey: GVLSMMHOYGMDPM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.36, ALogP 4.27, HBA 6, HBD 0, PSA 56.22, QED 0.49
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)c1
InChIKey: WOVXOAUHUOEWLB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.47, ALogP 2.97, HBA 7, HBD 2, PSA 83.2, QED 0.69
Compound (SMILES): CC1CCCC(NC(=O)c2nnc(O)c3ccccc23)C1C
InChIKey: AWCZGANCVVJOCQ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.37, ALogP 2.89, HBA 4, HBD 2, PSA 75.11, QED 0.89
Compound (SMILES): O=C(CSCc1ccco1)c1cccs1
InChIKey: VGGJZPMOZDATTI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 238.33, ALogP 3.46, HBA 4, HBD 0, PSA 30.21, QED 0.75
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(C[C@H]4CCCO4)c3n2)CC1
InChIKey: LKSWSBYSUCNMQL-GOSISDBHSA-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 431.5, ALogP 1.66, HBA 9, HBD 0, PSA 100.17, QED 0.61
Compound (SMILES): CC1=NN(C(=O)c2ccccc2Cl)C(O)(c2cccnc2)C1
InChIKey: NESFNMLAJVIEEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.76, ALogP 2.8, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): COC(=O)CSc1nsc(SCC(=O)OC)c1C#N
InChIKey: YKODQZCPQBSWCK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 1.54, HBA 9, HBD 0, PSA 89.28, QED 0.58
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(NC(C)=O)cc2)CC1
InChIKey: VUXRYYSKTWDPLO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 4502 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.54, ALogP 4.42, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): COC(=O)c1ccc(N2CCCCC2)c(N)c1
InChIKey: NQQHRVRQXJDWRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 234.3, ALogP 2.05, HBA 4, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): Cc1n[nH]c2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: YIJIDZQZAFLHKO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.41, ALogP 2.34, HBA 5, HBD 2, PSA 90.96, QED 0.88
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIKey: LJTHAZUYQHVXRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.34, ALogP 3.35, HBA 4, HBD 3, PSA 96.89, QED 0.78
Compound (SMILES): COc1cccc(-c2nc(S(=O)(=O)c3ccccc3)c(N3CCC(C)CC3)o2)c1
InChIKey: WVZYTIMBNUFULX-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 412.51, ALogP 4.42, HBA 6, HBD 0, PSA 72.64, QED 0.62
Compound (SMILES): CC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: NURVLBKXIYRCTJ-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 418.88, ALogP 3.34, HBA 5, HBD 3, PSA 127.36, QED 0.42
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: GMXAYDDYWFPNPP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.48, ALogP 3.69, HBA 3, HBD 2, PSA 78.34, QED 0.52
Compound (SMILES): FC(F)(F)c1cccc(CNc2ncccc2-c2nc3cc(Cl)ccc3o2)c1
InChIKey: UUJNRWSKYQGRSS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.79, ALogP 6.17, HBA 4, HBD 1, PSA 50.95, QED 0.44
Compound (SMILES): O=C(c1ccc(=O)oc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: KOUZVWLHVCNUMI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.31, ALogP 1.74, HBA 4, HBD 0, PSA 53.76, QED 0.85
Compound (SMILES): Cc1c(N(C)C(=O)c2ccccc2F)c(=O)n(-c2ccccc2)n1C
InChIKey: NAPVFNGFSPRPCX-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 339.37, ALogP 2.9, HBA 4, HBD 0, PSA 47.24, QED 0.74
Compound (SMILES): Fc1ccc(N=C(S)Nc2cccnc2)c(Cl)c1
InChIKey: JLMNJLNAWWYITD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 281.74, ALogP 3.9, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC(=O)N1CCOCC1
InChIKey: YUYHRNCRVIBBIT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 326.27, ALogP 1.38, HBA 7, HBD 1, PSA 137.08, QED 0.65
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)CC1
InChIKey: LIMGLGYIMVNTLP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.55, ALogP 2.89, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccc(F)cc1
InChIKey: CBZBMUDELIVGRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.41, ALogP 4.35, HBA 4, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)CN2CCCC(C)C2)n(-c2nc3ccccc3s2)n1
InChIKey: BDIUWOMOZRGJHE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.49, ALogP 3.46, HBA 6, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): CCc1c(C)nc2ncnn2c1NCCc1ccccc1
InChIKey: DUEULLTUQMYESG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.36, ALogP 2.65, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1C(=O)COc2ccccc21
InChIKey: XSDURIIDDNXBED-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.36, ALogP 2.39, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): C=CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIKey: FSGZPRRFHOLJCF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 19153.21 nM (pChEMBL 4.71999979019165)
Descriptors: MW 497.57, ALogP 2.88, HBA 7, HBD 1, PSA 106.94, QED 0.46
Compound (SMILES): COc1cc(C)nc(N2CCCC(C(=O)NC3CCC(C)CC3)C2)n1
InChIKey: JJAJDCJALJMVFI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.48, ALogP 2.7, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)CCN2CCN(CCO)CC2)cc1C
InChIKey: VTKWEBOJRANZOR-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 305.42, ALogP 1.24, HBA 4, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): CCC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(Br)cc1
InChIKey: FLTOSQYJNYWOHM-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 361.24, ALogP 4.44, HBA 3, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: PGXRIOKXVHSDQM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 478.52, ALogP 1.67, HBA 8, HBD 1, PSA 120.47, QED 0.51
Compound (SMILES): CCOC(=O)C(O)(c1ccc(N(CC)S(=O)(=O)c2ccc(C)cc2)cc1)C(F)(F)F
InChIKey: FNQMOBGENWIGGW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.46, ALogP 3.52, HBA 5, HBD 1, PSA 83.91, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3ncnc(O)c3s2)cc1
InChIKey: YLBLDEDUUJNEOU-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Competitive inhibition of PDK1 using [gamma-33P]-ATP as substrate after 30 mins by scintillation counting
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 258.3, ALogP 3.07, HBA 5, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccc(C)c3)cc2)cc1
InChIKey: WHTKNNBBCJBKBH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): CCCNC(=O)NC(=O)CSc1nc2ccccc2n1CC(C)C
InChIKey: OTGRJVZRAGXJAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.47, ALogP 3.02, HBA 5, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): FC(F)c1nnc2ccc(Cl)nn12
InChIKey: ROMPZOMVJLWOLW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 204.57, ALogP 1.72, HBA 4, HBD 0, PSA 43.08, QED 0.71
Compound (SMILES): Cc1nc2c(ccc3nsnc32)[nH]1
InChIKey: UPJXPKBDSWPUKT-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 190.23, ALogP 1.88, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COC(=O)c1ccc(NC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(C)cc2)cc1
InChIKey: DFFQPDHOQVVLQG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.52, ALogP 5.44, HBA 3, HBD 2, PSA 74.43, QED 0.42
Compound (SMILES): CN1CCC(CN)(N2CCN(c3ccccc3)CC2)CC1
InChIKey: BSFDQZRAPFJXQW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.44, ALogP 1.23, HBA 4, HBD 1, PSA 35.74, QED 0.91
Compound (SMILES): Cc1c(CN2CCCCC2)c(O)n(CCCO)c(=O)c1C#N
InChIKey: SUHNLTKVHGUCDT-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 305.38, ALogP 1.1, HBA 6, HBD 2, PSA 89.49, QED 0.85
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)CCC2
InChIKey: WLDZRRHKMWUQII-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.44, ALogP 3.08, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCOc1ccc(C(=O)NCC2CCCO2)cc1
InChIKey: BRXPDXWJJZEAOH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.31, ALogP 1.99, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): O=C(Cc1cccs1)NCc1ccccc1
InChIKey: BOACWSKTTGEFHR-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 231.32, ALogP 2.61, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(Oc1ccccc1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O
InChIKey: VQGXOSJXJBVJTJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 3.1, HBA 5, HBD 0, PSA 76.57, QED 0.41
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2c(C)cccc2C)cc1
InChIKey: YIQKUHDIWHMGAO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.36, ALogP 3.09, HBA 4, HBD 1, PSA 72.47, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2nc3c(s2)CC(C)CC3)cc1
InChIKey: DOLFQBMAOFKTRN-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 344.48, ALogP 4.7, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1nnc(C)c2c(C)n(C(C)c3ccccc3)c(C)c12
InChIKey: PPODLARJHQHUIQ-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 279.39, ALogP 4.27, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1
InChIKey: OEINIJGVIZMVDW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.53, ALogP 4.12, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CSc1[nH]nc(C)c1[N+](=O)[O-]
InChIKey: CEMWBJGQZUBVPS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.91, ALogP 3.87, HBA 7, HBD 2, PSA 118.74, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1N=C(S)NCCc1ccccc1
InChIKey: NYEKMPFKSOUGJO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.39, ALogP 3.88, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): CCCc1cc(C(=O)NCc2ccccc2)no1
InChIKey: DVYMBJNLFYPHRG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.29, ALogP 2.56, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: RMRMZYPGKLMUFK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 474.54, ALogP 3.41, HBA 7, HBD 2, PSA 103.43, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3ncc4c3-c3ccccc3OC4)CC2)c1C
InChIKey: ZEFAARDKRZBOKA-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 402.5, ALogP 3.41, HBA 5, HBD 0, PSA 50.6, QED 0.67
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2cccc(C)c2)c1C#N
InChIKey: NGABWPIZLVPVEU-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.44, ALogP 3.45, HBA 5, HBD 1, PSA 75.01, QED 0.81
Compound (SMILES): O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(Cl)c(Cl)c1
InChIKey: FWZPTMOWVCUAAD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.22, ALogP 4.21, HBA 4, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2ncnc3c2sc2ccccc23)cc1
InChIKey: DCDQPSDXSVVPJM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.54, ALogP 5.7, HBA 5, HBD 1, PSA 54.88, QED 0.35
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)CC2)c(OC)c1OC
InChIKey: YVNBZPSRNWLTMA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.93, ALogP 2.62, HBA 8, HBD 0, PSA 86.38, QED 0.52
Compound (SMILES): CCCC1CCC(=NNC(=O)OC(C)(C)C)CC1
InChIKey: PKJUTNWMZUGLIA-QINSGFPZSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 254.37, ALogP 3.86, HBA 3, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): O=C(NCC(O)CO)c1ccc2[nH]c3ccccc3c2c1
InChIKey: KAVIWBYXGGXARC-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 284.32, ALogP 1.4, HBA 3, HBD 4, PSA 85.35, QED 0.58
Compound (SMILES): Cc1ccc(CSCCNC(=O)CSc2ccccc2)cc1
InChIKey: XORVITSBTREGFM-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 331.51, ALogP 4.14, HBA 3, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c(c4c2C[C@H](c2ccccc2)OC4)CN(S(=O)(=O)c2ccc(Cl)c4nonc24)CC3)c(C)c1
InChIKey: XIWJXWKGZDFUAT-HHHXNRCGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 603.1, ALogP 5.82, HBA 8, HBD 0, PSA 107.65, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C)cc1
InChIKey: NNZBCPMPXNVQPE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 4.68, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cc1cc(Br)ccc1N1C(=O)CC(=O)NC1=O
InChIKey: YLFSDVUIMRKSBD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.11, ALogP 1.73, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCOC(=O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: GXCHGMIEDRGPIS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.75, ALogP 3.84, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): COc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1
InChIKey: IWHNJFYYLFNRIG-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 325.76, ALogP 1.69, HBA 8, HBD 3, PSA 101.42, QED 0.71
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)Nc1ccccc1Cl
InChIKey: VFJSZKPJLPFCFG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.72, ALogP 2.95, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2NCC2CCCO2)cc1
InChIKey: YIEQNIJRAACBDD-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 388.45, ALogP 3.67, HBA 7, HBD 1, PSA 94.57, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: GLYRADQEGHSKFL-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 543.6, ALogP 3, HBA 9, HBD 1, PSA 137.27, QED 0.4
Compound (SMILES): O=C(O)CCN(CCC(=O)O)c1nnc(SCc2ccccc2)s1
InChIKey: YKAHJIDZXRSBIY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 2.59, HBA 7, HBD 2, PSA 103.62, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)cc1
InChIKey: SAPBJHBAACSRFO-UHFFFAOYSA-N
Target: Glutathione-independent formaldehyde dehydrogenase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P46154
Assay: PUBCHEM_BIOASSAY: Counterscreen for JMJD2E Inhibitors: qHTS Assay for Inhibitors of Formaldehyde Dehydrogenase (FDH). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 288.33, ALogP 1.54, HBA 5, HBD 1, PSA 78.95, QED 0.87
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\NCCN3CCOCC3)C2=O)cc1
InChIKey: ANSJFHNKIGZIAD-NTCAYCPXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.4, ALogP 0.38, HBA 6, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): N#Cc1c2ccc(O)cc2n2ccccc12
InChIKey: OPRUTASSYAGEDI-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 208.22, ALogP 2.67, HBA 3, HBD 1, PSA 48.43, QED 0.62
Compound (SMILES): Cc1ccc2nc(SCCC(=O)O)cc(C)c2c1
InChIKey: DZGHJKPVJUIMED-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.35, ALogP 3.42, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CCn1ccnc1CNC(=O)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIKey: NDEXJSJRMUWBTP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1cccc(O)c1)CCCCCC2
InChIKey: VRWSXZOFFNRTBA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.37, ALogP 3.57, HBA 4, HBD 2, PSA 82.93, QED 0.84
Compound (SMILES): COC(=O)c1c(NC(=O)COc2ccccc2Cl)sc2c1CCC(C(C)(C)C)C2
InChIKey: LWCUMUFYWBKLSB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.97, ALogP 5.36, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): COc1ccc(OCCN2C(=O)c3cccc(N)c3C2=O)cc1
InChIKey: XPVVZNBPPCPAKG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.32, ALogP 1.95, HBA 5, HBD 1, PSA 81.86, QED 0.67