lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: VMSPOBSLJFTFAO-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 359.45, ALogP 1.8, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CC(C)c1ccc(C2C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)cc1
InChIKey: SCVIEKSPQXBHBD-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 61289 nM (pChEMBL 4.210000038146973)
Descriptors: MW 370.48, ALogP 4.95, HBA 5, HBD 1, PSA 76.84, QED 0.81
Compound (SMILES): CCN1C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: WNAPNRQBXVBFRO-HVETUWLQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.56, ALogP 3.41, HBA 8, HBD 1, PSA 81.62, QED 0.61
Compound (SMILES): CCOc1ccc(NC(S)=NCc2cccnc2)cc1
InChIKey: UDNZIPDWCQCMMW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 3.38, HBA 3, HBD 2, PSA 46.51, QED 0.5
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1
InChIKey: VPJFXLLARWIUHX-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 452.51, ALogP 2.61, HBA 7, HBD 1, PSA 88.54, QED 0.62
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2F)n1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIKey: YFMUPKZXBHTDJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.39, ALogP 2.88, HBA 5, HBD 3, PSA 99.77, QED 0.3
Compound (SMILES): O=C(COC(=O)C1CCC1)NCc1ccccc1Cl
InChIKey: JIGMXYJJOSRDSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.74, ALogP 2.3, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: MXFHSNLXGIIXNP-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 411.46, ALogP 1.82, HBA 6, HBD 2, PSA 117.47, QED 0.53
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2cccnc21)NCCc1ccc(Cl)cc1
InChIKey: IYCRKHYANOETCT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.89, ALogP 3.44, HBA 5, HBD 1, PSA 68.4, QED 0.51
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: GUPQHFCGTFAJMZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.43, ALogP 2.97, HBA 8, HBD 0, PSA 82.37, QED 0.47
Compound (SMILES): Br.Nc1nc(-c2ccccc2)cs1.O
InChIKey: SBVYKOGRUCDICV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): Cc1ccccc1NCc1nc2ccccc2n1C
InChIKey: RDYNZGXJQGAHHV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.33, ALogP 3.49, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CCN1C(=O)/C(=C2\SC(=S)N(CC3CCCO3)C2=O)c2ccccc21
InChIKey: ZWHICDKPELRIJC-PFONDFGASA-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 374.49, ALogP 2.8, HBA 5, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): COc1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: JIUWZCSLRWYYBP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.39, ALogP 1.96, HBA 5, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): O=C1Cc2cc([N+](=O)[O-])ccc2N1c1c(Cl)cccc1Cl
InChIKey: PZUMKSUWFBJQMS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 1786.6 nM (pChEMBL 5.75)
Descriptors: MW 323.13, ALogP 4.12, HBA 3, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PGTVWKLGGCQMBR-FLBATMFCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 332.53, ALogP 4.99, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NCC1CCCO1
InChIKey: XXWXJGJUFJIAHF-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.34, ALogP 2.51, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PGTVWKLGGCQMBR-FLBATMFCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of GABA-activated currents in Xenopus oocytes expressing cloned human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 332.53, ALogP 4.99, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): Cc1nc(SC(C)C)nc(O)c1Cc1ccccc1
InChIKey: RWAQBTVROFKCIX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.39, ALogP 3.58, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NN
InChIKey: RJUKILVNVJJBJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 215.71, ALogP 2.03, HBA 2, HBD 3, PSA 50.41, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: CTFMUFVCYIHERI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.47, ALogP 4.58, HBA 4, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)O)C(C)C.O=CO
InChIKey: FAJQKFMRTRQVQJ-AWQIXNIGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 393.49, ALogP -0.26, HBA 6, HBD 6, PSA 131.59, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(CN3CCC(C)CC3)CC2)cc1
InChIKey: QLONHLPNCDIHAR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.51, ALogP 4.06, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1
InChIKey: NTNXTMIQXWTLJA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.34, ALogP 2.64, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1
InChIKey: VGEWHDGUJPVHPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.44, ALogP 3.46, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C\NC2CC2)C1=O
InChIKey: UZDKUBZRQGELKU-CSKARUKUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.3, ALogP 0.91, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: OHOJXNZTFGGRGP-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.53, ALogP 2.1, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1SC
InChIKey: FOVVBQGJNFWDHB-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 = 7142.92 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.77, ALogP 3.37, HBA 5, HBD 0, PSA 47.78, QED 0.81
Compound (SMILES): CCS(=O)(=O)CCSc1nc2ccccc2s1
InChIKey: NMEYNUIYTMROHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.43, ALogP 2.82, HBA 5, HBD 0, PSA 47.03, QED 0.79
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: GUCYXFLYVUTKGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 4.45, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc3cc(Br)ccc3c2)CC1
InChIKey: KCHWYKWDELVQRY-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 472.41, ALogP 1.77, HBA 5, HBD 1, PSA 73.32, QED 0.67
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2(=O)=O)N1CCc2ccccc21
InChIKey: CPACSKSKMFVGRM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 529.02, ALogP 5.54, HBA 4, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): CCN1CCOC(=O)C1CC(=O)Nc1ccc(C)c(Cl)c1
InChIKey: ASEQLWXHPPCIOY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.78, ALogP 2.22, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1
InChIKey: GCVZSLMMPOUFRW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.45, ALogP 3.84, HBA 4, HBD 2, PSA 85.33, QED 0.89
Compound (SMILES): COc1cccc2cc(-c3nnc(Nc4c(F)cccc4F)s3)c(=O)oc12
InChIKey: MCIZRQWBAVHOCJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.37, ALogP 4.34, HBA 7, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: NWUVTGDOPFQPAW-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.26, ALogP 1.44, HBA 5, HBD 1, PSA 92.78, QED 0.76
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIKey: VETRYLIOMJVTAI-AWEZNQCLSA-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 279.41, ALogP 1.98, HBA 4, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: PRDYXYYFNITLSD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.35, ALogP 2.1, HBA 5, HBD 1, PSA 92.78, QED 0.67
Compound (SMILES): CCOc1cc(C=O)ccc1OCCSc1ccc(C)cc1
InChIKey: CSWFAWIUYNQZLI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.42, ALogP 4.38, HBA 4, HBD 0, PSA 35.53, QED 0.41
Compound (SMILES): O=C(Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12)c1ccccc1F
InChIKey: ULXXGWCSMCZKKR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.36, ALogP 5.22, HBA 3, HBD 2, PSA 71.34, QED 0.5
Compound (SMILES): COc1cccc(-c2cc3c(=O)n(-c4ccccc4)c(=S)[nH]c3s2)c1
InChIKey: ISDMPOJYBIUHNC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.47, ALogP 4.79, HBA 5, HBD 1, PSA 47.02, QED 0.53
Compound (SMILES): COc1cccc(C(=O)NCC(=O)OCc2cc(=O)n3c(C)csc3n2)c1
InChIKey: QSDTWQSMNQXGOM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.42, ALogP 1.55, HBA 8, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CC(C)CN1C(=S)SC(C)(C)C1n1oc(=O)n(-c2ccccc2)c1=O
InChIKey: HNFYVPMGJOMQDL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.51, ALogP 2.86, HBA 7, HBD 0, PSA 60.38, QED 0.76
Compound (SMILES): CC(C)c1ccc(-n2cnn(-c3ncccc3[N+](=O)[O-])c2=O)cc1
InChIKey: GRAYRERDOKLXBX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.33, ALogP 2.45, HBA 7, HBD 0, PSA 95.85, QED 0.54
Compound (SMILES): O=C(NNC(=O)c1cccnc1SCc1cccc([N+](=O)[O-])c1)c1ccccn1
InChIKey: OZMSWBYUKJPBDK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.43, ALogP 2.75, HBA 7, HBD 2, PSA 127.12, QED 0.36
Compound (SMILES): CCCS(=O)(=O)C(=C1NCCN1)S(=O)(=O)CCC
InChIKey: OAJHLGKDERRXRI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.41, ALogP -0.04, HBA 6, HBD 2, PSA 92.34, QED 0.71
Compound (SMILES): C=CCNc1sc(C(=O)C(C)(C)C)c(N)c1C#N
InChIKey: NGYSKLXEAGZCTO-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.37, ALogP 3.03, HBA 5, HBD 2, PSA 78.91, QED 0.65
Compound (SMILES): C=CCNc1nc(N(c2ccccc2)c2ccccc2)nc(-n2ccnc2)n1
InChIKey: XNMNTOFNEHOCDS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.43, ALogP 4.13, HBA 7, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: FBSDYUYEHKFKMC-MZNNHXJSSA-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 646.61, ALogP 5.63, HBA 6, HBD 0, PSA 71.85, QED 0.24
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(C)n2)cc1
InChIKey: CTJZPELGYIEQAN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 256.3, ALogP 3.04, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)c(Br)c1
InChIKey: IRSOYYJYLKXEHN-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 500.76, ALogP 5.57, HBA 4, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1
InChIKey: SWMYCWBVTBITJA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 17330 nM (pChEMBL 4.760000228881836)
Descriptors: MW 444.56, ALogP 5.88, HBA 5, HBD 1, PSA 68.29, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1cc2ccccc2o1
InChIKey: HETUKNYHNJSTIZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.26, ALogP 6.8, HBA 4, HBD 1, PSA 68.27, QED 0.35
Compound (SMILES): N#CCc1nc(CSc2nc3ccccc3o2)cs1
InChIKey: UFEBPZQWCNTARP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.37, ALogP 3.64, HBA 6, HBD 0, PSA 62.71, QED 0.69
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=O)Nc3cccc(Cl)c3)ccc21
InChIKey: KYVMVBUGCWSOAY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.83, ALogP 3.48, HBA 4, HBD 3, PSA 88.05, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)c1
InChIKey: UVYWUKXINLVEHZ-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 475.59, ALogP 3.17, HBA 6, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): Cc1occc1C(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: XTKGCMHVKLNTCW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.16, ALogP 4.46, HBA 4, HBD 2, PSA 90.95, QED 0.67
Compound (SMILES): Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(C(C)C)cc1
InChIKey: SKLSKLWRBDOLFN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 25953.33 nM (pChEMBL 4.590000152587891)
Descriptors: MW 401.58, ALogP 5.43, HBA 5, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3C)cc12
InChIKey: NJKYLWKLSSVJIZ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.52, ALogP 4.8, HBA 7, HBD 0, PSA 106.78, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CCN2CCCCC2)cc1.Cl
InChIKey: CCMVTPPWPHMRRN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 246.35, ALogP 2.81, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1
InChIKey: OGJZLTVZFUIVRC-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 322.36, ALogP 2.54, HBA 5, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): Cc1cc2c(cc(C(=O)OCC(=O)NCc3ccco3)n2C)s1
InChIKey: CHIODNJXWJIRCD-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 332.38, ALogP 2.61, HBA 6, HBD 1, PSA 73.47, QED 0.73
Compound (SMILES): O=C(CCC1CCCN(C(=O)C2(c3ccccc3)CC2)C1)N1CCN(c2ccccn2)CC1
InChIKey: BCGWLEQFUPQWAP-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.6, ALogP 3.48, HBA 4, HBD 0, PSA 56.75, QED 0.68
Compound (SMILES): CCC(c1nnnn1CC1CCCO1)N(CCCO)Cc1cc2cccc(C)c2nc1O
InChIKey: RBAYRKPIKNRBGG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.55, ALogP 2.75, HBA 9, HBD 2, PSA 109.42, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1OC
InChIKey: BVFYQEXFUILUIC-CSKARUKUSA-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 323.35, ALogP 3.36, HBA 5, HBD 2, PSA 80.26, QED 0.75
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)NCc3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: BVINQOHJXJPQGZ-IAPPQJPRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.54, ALogP 4.41, HBA 4, HBD 2, PSA 67.79, QED 0.5
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: GCBKLSMBZRIUOE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.59, ALogP 3.08, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): CCOCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: YZLRWAUEOZBPMN-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 411.52, ALogP 1.67, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): O=C(O)CCSc1nc2ccccc2n1CCOc1ccccc1
InChIKey: UPRAXQDJCBOLJY-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 342.42, ALogP 3.68, HBA 5, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): FC(F)(F)Oc1ccc(NC(S)=NCCCN2CCOCC2)cc1
InChIKey: WBIRRKVZIVPMMW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.41, ALogP 3.01, HBA 4, HBD 2, PSA 46.09, QED 0.35
Compound (SMILES): OCC[n+]1c2ccccc2nc2ccc(N3CCOCC3)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WMRQNJSFDYKMES-UHFFFAOYSA-M
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 49.47, QED 0.59
Compound (SMILES): COc1cc(CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: VGPIHFYBNRFGSW-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 404.38, ALogP 2.35, HBA 8, HBD 1, PSA 126.23, QED 0.38
Compound (SMILES): Cc1csc(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)n1
InChIKey: QADNJCIFFPIVSG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.55, ALogP 4.21, HBA 5, HBD 0, PSA 70.58, QED 0.61
Compound (SMILES): CCNS(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)sc2c1
InChIKey: SCZIVBJIYYGNFW-RMKNXTFCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.56, ALogP 3.27, HBA 8, HBD 2, PSA 115.85, QED 0.45
Compound (SMILES): CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: IEGWBQYKJLMVCS-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 286.79, ALogP 4.67, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): CN1C(=O)/C(=C\c2ccco2)N=C1c1ccc(Cl)cc1Cl
InChIKey: LBLFCHNJWYWLBB-MDWZMJQESA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.16, ALogP 3.85, HBA 3, HBD 0, PSA 45.81, QED 0.79
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: RWTLNBKGEDZHAJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 296.15, ALogP 3.86, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc(C(=O)Nc2sc(C)c(C)c2C(=O)O)cc(OC)c1OC
InChIKey: YJMVUQKBCPNPLR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.41, ALogP 3.34, HBA 6, HBD 2, PSA 94.09, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCN2CCCCCC2)cc1
InChIKey: XVECWTWSMNSSSQ-FMIVXFBMSA-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 316.45, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): COc1cccc2c1OCC([C@@H]1C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN14)=C2
InChIKey: YWHNUSZZWFWUOH-YBXDKENTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.97, ALogP 4.39, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): Cc1ccc(-n2c([S-])c(C(=O)Nc3ccc(OC(F)F)cc3)[n+]3ccc(C(=O)NCCO)cc23)cc1C
InChIKey: GJOJUPDTVUNMCX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 526.57, ALogP 3.31, HBA 6, HBD 3, PSA 96.69, QED 0.24
Compound (SMILES): O=CN1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1
InChIKey: ULGCYUWXZJJIEP-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 361.62, ALogP 1.78, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CC1CCCCN1C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: IZRUDLAJRNMQMT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.34, ALogP 1.71, HBA 6, HBD 0, PSA 98.34, QED 0.63
Compound (SMILES): Brc1ccc(Oc2nsnc2N2CCOCC2)cc1
InChIKey: KZEJHALBAYTKSG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.22, ALogP 2.93, HBA 6, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): Cc1nn2c(NCCOCCO)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: SXCJEIMZUIETDR-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  3430.87 nM (pChEMBL 5.465000152587891)
Descriptors: MW 366.47, ALogP 3, HBA 6, HBD 2, PSA 71.68, QED 0.63
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1cccnc1
InChIKey: ANCOQGFGQXSRNA-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 = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.36, ALogP 2.78, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: YUIZPGIXOXCNRX-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 334.33, ALogP 2.64, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCOCC1
InChIKey: WUBLODRFHZPTSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.43, ALogP 2.76, HBA 3, HBD 0, PSA 46.61, QED 0.86