lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIKey: ZHZIATMAWOILEL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.37, ALogP 4.46, HBA 5, HBD 2, PSA 84.59, QED 0.56
Compound (SMILES): CCC1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Br)cc2)C1
InChIKey: OHNDUBYZFBHKOY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.15, ALogP 4.67, HBA 3, HBD 1, PSA 52.9, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1
InChIKey: LXFFUJCYWBVJBW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.36, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1ccc2cc(N)ccc2n1
InChIKey: TYJFYUVDUUACKX-UHFFFAOYSA-N
Target: Mycocyclosin synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP7
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 expressed in Escherichia coli C41 (DE3) cells by ITC assay
Measurement: Kd = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 158.2, ALogP 2.13, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): O=C1COc2ccc(C(=O)CCl)cc2N1
InChIKey: MIAHXWVABDHISZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 40380 nM (pChEMBL 4.389999866485596)
Descriptors: MW 225.63, ALogP 1.44, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCc3ccccc3C2)s1
InChIKey: WAORCEVSIRLDJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.65, ALogP 4.03, HBA 7, HBD 0, PSA 84.41, QED 0.53
Compound (SMILES): CC(C)c1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: HAUQIWOBYGUGLK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 323.42, ALogP 3.61, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1
InChIKey: RUOJVNPMEQZKMW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 2.86, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: MRWXACSTFXYYMV-FDDDBJFASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 252.23, ALogP -1.56, HBA 8, HBD 3, PSA 113.52, QED 0.59
Compound (SMILES): COc1ccc2nc(O)c(-c3noc(-c4ccc(F)cc4)n3)cc2c1
InChIKey: FJQADEHMIMENRE-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 337.31, ALogP 3.81, HBA 6, HBD 1, PSA 81.27, QED 0.61
Compound (SMILES): O=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccc(O)cc1
InChIKey: AGCXWRBNCJJTAU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69507 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 348.43, ALogP 4.45, HBA 4, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): CN1C(CC(=O)Nc2ccc(Br)cc2)c2ccccc2CC1(C)C
InChIKey: YPVMVWFHOJLRSK-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 = 86410 nM (pChEMBL 4.059999942779541)
Descriptors: MW 387.32, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cn1ncc2c(ON=C(N)c3ccc(C(F)(F)F)cc3)ncnc21
InChIKey: HUKVEFAIURNYTG-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 336.28, ALogP 2.08, HBA 6, HBD 1, PSA 91.21, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: YPSOIWDVVYFYDP-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 351.49, ALogP 4.09, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Cc1ccc2cc(CN(C(=O)c3ccco3)c3ccccc3)c(O)nc2c1
InChIKey: GVLPPLYACLUDJH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.4, ALogP 4.69, HBA 4, HBD 1, PSA 66.57, QED 0.57
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)o2)C2=C(O)CC(c3ccc(N(C)C)cc3)CC2=N1
InChIKey: YUQKGNKYUPRVLM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.6, ALogP 5.58, HBA 7, HBD 1, PSA 84.5, QED 0.53
Compound (SMILES): CCN=C(S)Nc1ccc(N(c2ccccc2)C(C)C)cc1
InChIKey: ROCHHJNADQTSRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.47, ALogP 4.95, HBA 2, HBD 2, PSA 27.63, QED 0.46
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(O)c(OC)c1)N1CCc2ccccc2C1.Cl
InChIKey: GDPFDWHJUMGEBE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.52, ALogP 3.68, HBA 7, HBD 1, PSA 76.3, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1
InChIKey: JISUWGUTYVGVCN-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 276.29, ALogP 1.55, HBA 3, HBD 3, PSA 91.42, QED 0.77
Compound (SMILES): Cc1c(C(=O)NCC(C)C)sc2nc(-c3ccc(F)cc3)cn12
InChIKey: CYTXIXUJSGUOLD-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 331.42, ALogP 3.9, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc(Br)cc1Cl
InChIKey: BVNTYTGKKBBARC-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 422.75, ALogP 5.73, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2sccc2n1CC(=O)N1c2ccccc2CC1C
InChIKey: RUTPMPRKXUCPQD-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 368.46, ALogP 3.86, HBA 5, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CC(C)(C)CC3=N2)cc1
InChIKey: GCKXHVUYWJZCDL-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.56, ALogP 5.87, HBA 6, HBD 2, PSA 98.62, QED 0.6
Compound (SMILES): CN(C)c1ccc(CN(Cc2ccco2)C(=O)COc2ccc(F)cc2)cc1
InChIKey: FETBUYZLIXFJEQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.44, ALogP 4.09, HBA 4, HBD 0, PSA 45.92, QED 0.59
Compound (SMILES): Clc1ccc2[nH]cc(-c3nnnn3-c3ccccc3)c2c1
InChIKey: PXIVFERFHLBIGX-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.73, ALogP 3.46, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): O=C(c1ccc(C#Cc2ccccc2)o1)N1CCN(c2ccccn2)CC1
InChIKey: ADYWJMKZOMPJEZ-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 357.41, ALogP 3.04, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): Oc1cccc(C(=S)N2CCCCC2)c1
InChIKey: OCLDLRSSRNPRIZ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 221.32, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=S1(=O)CCN(CCc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)CC1
InChIKey: BPJVHYKTKRZBIP-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 437.39, ALogP 4.27, HBA 4, HBD 0, PSA 42.31, QED 0.6
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccoc1
InChIKey: ADNOXOWDUJCUFH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.28, ALogP 1.5, HBA 6, HBD 2, PSA 112.76, QED 0.77
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(CC)cc4cc3c2N)n1
InChIKey: SSHBTZCBVINOGE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.55, ALogP 4.41, HBA 8, HBD 2, PSA 107.2, QED 0.43
Compound (SMILES): CN(C)C=O.COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2ccco2)cc1OC
InChIKey: VBKNKUSVFLXBLT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 557.56
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1
InChIKey: PMOHVCODQMBSET-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 411.94, ALogP 4.06, HBA 6, HBD 0, PSA 66.69, QED 0.42
Compound (SMILES): COn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: XXGZDOJYJXZHSB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.81, ALogP 3.4, HBA 5, HBD 0, PSA 44.12, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c1ccccc1n2C
InChIKey: AVNDNAMWRXRLEL-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 211.26, ALogP 3.34, HBA 2, HBD 0, PSA 14.16, QED 0.6
Compound (SMILES): Cc1cccc(N2C(=O)c3cccc4c(N(C)CCO)ccc(c34)C2=O)c1
InChIKey: RZCXDEKMQAPMTE-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 360.41, ALogP 3.38, HBA 4, HBD 1, PSA 60.85, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCCCC4)cc1
InChIKey: HFYCAENNEUKTHZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.45, ALogP 4.52, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): CNCC/C=C\c1cccnc1
InChIKey: JUOSGGQXEBBCJB-DJWKRKHSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CCOC(=O)c1c(N)n(C2CC(C)(C)NC(C)(C)C2)c2nc3ccccc3nc12
InChIKey: MHECXTVMJIIFES-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.51, ALogP 3.83, HBA 7, HBD 2, PSA 95.06, QED 0.65
Compound (SMILES): Nc1[nH]c(N=Nc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc12
InChIKey: OHQQJGGBAIQLIM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.84, ALogP 5.94, HBA 5, HBD 2, PSA 79.42, QED 0.45
Compound (SMILES): CCOc1ccc(N(CCCCO)C(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: SQRWTMYJPJKDHW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 465.41, ALogP 4.45, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): Cc1cccc(N(Cc2ccccc2)C(=O)CCl)c1
InChIKey: FKHCQUXRYRIDMR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7839 nM (pChEMBL 5.110000133514404)
Descriptors: MW 273.76, ALogP 3.77, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C/C=C2/CCCN2C)OC1=S
InChIKey: YADMFLGOGVPZGG-LFPVQMOXSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 30674 nM (pChEMBL 4.510000228881836)
Descriptors: MW 252.34, ALogP 1.64, HBA 4, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O
InChIKey: IFCUQTPPRUBCNR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 452.34, ALogP 4.49, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2
InChIKey: VLURKHBTSLQPKN-GRSHGNNSSA-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 423.52, ALogP 2.95, HBA 7, HBD 0, PSA 90.21, QED 0.54
Compound (SMILES): CC(=O)c1c(NCc2ccccc2)nc(=O)n(-c2ccccc2)c1C
InChIKey: DEIVIPIPMMRDPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 3.36, HBA 5, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIKey: BMAHKRXMGOCFFI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.26, ALogP 2.96, HBA 4, HBD 1, PSA 68.9, QED 0.87
Compound (SMILES): CC(C)CC1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: KLEHPSKPKZWBSH-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 234.33, ALogP 1.78, HBA 5, HBD 2, PSA 99.62, QED 0.76
Compound (SMILES): Cc1ccc(-c2c(C)c(-c3ccc(F)cc3)nc(N)c2C#N)o1
InChIKey: DYXJANZWCBWYFL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.33, ALogP 4.22, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): COc1cc(OC)cc(-c2ncc3ccccn23)c1.O=C(O)C(=O)O
InChIKey: OVDLMWLVESDNON-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5472 nM (pChEMBL 5.260000228881836)
Descriptors: MW 254.29, ALogP 3.02, HBA 4, HBD 0, PSA 35.76, QED 0.72
Compound (SMILES): COc1ccc2nc(SCC(=O)N(C)C3CCCCC3)c(C#N)cc2c1
InChIKey: OWTHIHRUQJBGPQ-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 369.49, ALogP 4, HBA 5, HBD 0, PSA 66.22, QED 0.75
Compound (SMILES): CN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)C1CCS(=O)(=O)C1
InChIKey: UXNPKIAJFNEKGZ-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 428.47, ALogP 2.3, HBA 7, HBD 0, PSA 106.78, QED 0.57
Compound (SMILES): Cc1cc(C(C)(C)C)cc(CNC2CCCCC2)c1O
InChIKey: DVMJYVSFWOSELO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.44, ALogP 4.42, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc2n(n1)C(c1ccccc1Cl)Nc1ccccc1-2
InChIKey: VOSCGFYSRVRRKS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.77, ALogP 4.48, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Fc1ccccc1-c1nnc(S)n1Cc1ccccc1
InChIKey: NOLIVVITMKSPHK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 15415 nM (pChEMBL 4.809999942779541)
Descriptors: MW 285.35, ALogP 3.42, HBA 4, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): COc1ncc2ncc(=O)n(CCc3ccccc3)c2n1
InChIKey: OXEOALIFDWRIMK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 1.44, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: OWDIHOQHCDPEGA-PCCBWWKXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 3.67, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): CCn1nnc(-c2ccccc2NC(=O)c2ccc(-n3cnnn3)cc2)n1
InChIKey: XOGCPQKIXHFAQN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.37, ALogP 1.59, HBA 9, HBD 1, PSA 116.3, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl
InChIKey: VVCQYAOMTCMKAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.91, ALogP 4.24, HBA 7, HBD 1, PSA 101.91, QED 0.43
Compound (SMILES): CCOc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1
InChIKey: OFWCBKFOXFDIHH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.48, ALogP 5.13, HBA 5, HBD 1, PSA 48.31, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)COc2nsnc2N2CCCCC2)cc1
InChIKey: WPFPJXRCRJKPOC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.43, ALogP 2.55, HBA 7, HBD 1, PSA 76.58, QED 0.86
Compound (SMILES): CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc(C)cc2)C2=C(O)CCCC2=N1
InChIKey: QVDCXKXPGOYDKI-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 387.48, ALogP 5.15, HBA 4, HBD 2, PSA 74.58, QED 0.77
Compound (SMILES): O=C(CSCc1ccccc1)N1CCc2ccccc21
InChIKey: LSQHNPGIDLXKOQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 283.4, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.86
Compound (SMILES): C=CCOc1ccc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)cc1
InChIKey: ZOVZWGOWOVVTJH-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 466.49, ALogP 5.79, HBA 3, HBD 4, PSA 115.41, QED 0.22
Compound (SMILES): On1c2c(c3c4nonc4ccc31)CCCC2
InChIKey: RCEZSSSRORSGPX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 229.24, ALogP 2.29, HBA 5, HBD 1, PSA 64.08, QED 0.6
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: DUTKEQBTMRWRAC-DHZHZOJOSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.73, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COC(=O)COc1ccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)cc1
InChIKey: VZXVOBLGRSMRPJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.86, ALogP 4.42, HBA 5, HBD 2, PSA 84.86, QED 0.56
Compound (SMILES): COC(=O)c1ccc(NC(=O)C(=O)c2cccn2C)cc1
InChIKey: UOMHXJATZSSWTG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.29, ALogP 1.63, HBA 5, HBD 1, PSA 77.4, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc2c1
InChIKey: QFTJMDXQIISZOP-RVDMUPIBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.37, ALogP 5.1, HBA 5, HBD 1, PSA 108.75, QED 0.31
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(=O)n(C)c1=O
InChIKey: QWKBQUCRFJNCKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 546.42, ALogP 3.41, HBA 9, HBD 1, PSA 126.28, QED 0.29
Compound (SMILES): Clc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: XZFSXQUAXGRWDI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.79, ALogP 4.17, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(Br)o1
InChIKey: WVZSFVQRCMVHLP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.18, ALogP 3.66, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): CC(C)OC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2
InChIKey: NGSJBFYUOILSOB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.53, ALogP 4.17, HBA 7, HBD 0, PSA 80.05, QED 0.39
Compound (SMILES): Cl.c1ccc(-c2nc(NCc3ccco3)c3oc4ccccc4c3n2)cc1
InChIKey: ALXRQBIDGDYTAV-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 341.37, ALogP 5.25, HBA 5, HBD 1, PSA 64.09, QED 0.48
Compound (SMILES): C[C@@H](C(=O)O)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ONHBACUWLNRRHA-YHFKFMBFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.45, ALogP 4.4, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): CCSc1nc(-c2ccccc2)nc(C(Cl)Cl)n1
InChIKey: UHWSJFLFFIEREG-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.21, ALogP 4.13, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): CCCN1CCCc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(OCC)cc3)ccc21
InChIKey: WXVKUPMEDPTHBL-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 494.68, ALogP 5, HBA 5, HBD 1, PSA 57.28, QED 0.48
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/c1ccccc1O
InChIKey: CXOKVBPWTHFGTN-XFXZXTDPSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 11010 nM (pChEMBL 4.960000038146973)
Descriptors: MW 266.25, ALogP 2.58, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)CN3CCN(Cc4ccccc4C)C3=O)CC2)cc1
InChIKey: ZQOOJYSSEMPEBQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.63, ALogP 2.57, HBA 5, HBD 1, PSA 68.36, QED 0.53
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(N3CCN(C(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N1
InChIKey: UTGBBDTZQIWCRL-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.42, ALogP 1.31, HBA 7, HBD 2, PSA 141.96, QED 0.31
Compound (SMILES): Oc1ccccc1C1=Nc2nc3ccccc3n2C(c2ccccc2)C1
InChIKey: ANQWQLGUIIXYDF-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 339.4, ALogP 4.86, HBA 4, HBD 1, PSA 50.41, QED 0.57
Compound (SMILES): CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: KDXISMANFPJVJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.49, ALogP 4.04, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIKey: QNVDQASZSOCKQW-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 354.43, ALogP 3.77, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12
InChIKey: LSNYVGMRRIFSQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 3.36, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Cc1nn(C(=O)c2ccccc2)c2c1C(=O)CC(C)(C)C2
InChIKey: CEUZPNLOWRYWGA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.34, ALogP 3.04, HBA 4, HBD 0, PSA 51.96, QED 0.81
Compound (SMILES): CCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1
InChIKey: JHZMJULKFKFIMK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 472.98, ALogP 4.67, HBA 6, HBD 0, PSA 65.46, QED 0.42
Compound (SMILES): C=C[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: XYKKFBONWPZVCQ-IEZKXTBUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 5.46, HBA 1, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): Cc1ccc(C(CC(=O)NCc2ccco2)c2ccc(OC(C)C)cc2)cc1
InChIKey: JURVIZJDXIEMTH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 377.48, ALogP 5.21, HBA 3, HBD 1, PSA 51.47, QED 0.59
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIKey: YUSPMYSCZIGWHR-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 422.48, ALogP 3.64, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccc4c(c2)OCO4)N3)cc1OC
InChIKey: LSNUNECFVZSVNA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.44, ALogP 4.54, HBA 8, HBD 2, PSA 95.87, QED 0.54
Compound (SMILES): CC(=O)N1c2ccccc2C(=O)C1N1CCCCC1
InChIKey: FXXSUHOQMCITHR-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 258.32, ALogP 2.05, HBA 3, HBD 0, PSA 40.62, QED 0.77