lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O
InChIKey: YDYKSXGMFNQJPZ-ZRDIBKRKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.35, ALogP 4.22, HBA 4, HBD 2, PSA 62.58, QED 0.76
Compound (SMILES): COc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccccc1.Cl
InChIKey: DMCMPPRHVFEELH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.9, ALogP 5.26, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])NNC(=O)Nc1cccc2ccccc12
InChIKey: OUPAOZBBESVOIZ-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 380.36, ALogP 2.98, HBA 5, HBD 3, PSA 122.6, QED 0.46
Compound (SMILES): c1ccc(N=C2N=C(Nc3ccccn3)c3ccccc32)nc1
InChIKey: BSMBZDDPUMOQPJ-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 299.34, ALogP 3.43, HBA 4, HBD 1, PSA 62.53, QED 0.79
Compound (SMILES): COC(=O)/C=C1/N=C(Nc2nc(C)cc(C)n2)N(c2cccc(C)c2)C1=O
InChIKey: BFIVCHGIBSGOQY-XNTDXEJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.39, ALogP 2.27, HBA 7, HBD 1, PSA 96.78, QED 0.66
Compound (SMILES): CNC(=O)c1nnsc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZYGDLTRTPNBGLN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.78, ALogP 1.38, HBA 6, HBD 1, PSA 89.02, QED 0.92
Compound (SMILES): Cc1nc(-c2coc3cc(O)c(C)cc3c2=O)cs1
InChIKey: HODNNZZYAMEMME-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.31, ALogP 3.24, HBA 5, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2cccnc2)cc1
InChIKey: NIZCVIFQYZSZPS-RMKNXTFCSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 1.44, HBA 5, HBD 3, PSA 92.35, QED 0.44
Compound (SMILES): CCc1c(C(C)S(=O)(=O)c2ccccc2)nc(O)n1CC
InChIKey: PXPVNCWPZANXFM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.4, ALogP 2.71, HBA 5, HBD 1, PSA 72.19, QED 0.92
Compound (SMILES): CC(CN1CCOCC1)OC(=O)c1cccs1.Cl
InChIKey: LFBDKCKDQQGEEU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.34, ALogP 1.63, HBA 5, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: NODKQAZYGGJHEL-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 368.26, ALogP 3.81, HBA 4, HBD 0, PSA 49.58, QED 0.83
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ncccc21
InChIKey: UHKGMCVBCVDFKM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 226.19, ALogP 2.2, HBA 4, HBD 0, PSA 73.1, QED 0.47
Compound (SMILES): c1ccc2c(c1)OCC(c1nnc3sc(-c4ccc5c(c4)OCO5)nn13)O2
InChIKey: XTHFPGUHKBEENX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 380.39, ALogP 3.09, HBA 9, HBD 0, PSA 80, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(Cl)sc1Cl
InChIKey: VAAGSWDYSJGJAS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(C)c2ccccc12
InChIKey: LDXSNVKQYCIAAK-PDGQHHTCSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.38, ALogP 3.98, HBA 3, HBD 0, PSA 37.6, QED 0.66
Compound (SMILES): CCOC(=O)Nc1cccc(OCC(=O)Nc2ccc(OC)cc2OC)c1
InChIKey: BTXWVHGUNLTSFY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.39, ALogP 3.29, HBA 6, HBD 2, PSA 95.12, QED 0.74
Compound (SMILES): C=C(Cl)COc1ccc2c(CCCC)cc(=O)oc2c1
InChIKey: XEESMOOWTUZMJP-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 292.76, ALogP 4.27, HBA 3, HBD 0, PSA 39.44, QED 0.75
Compound (SMILES): Br.O=S1(=O)C=CC(Sc2nc3ccccc3[nH]2)C1
InChIKey: RBHNFNFLLVVCBF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.35, ALogP 1.97, HBA 4, HBD 1, PSA 62.82, QED 0.9
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(OCC2CCCO2)cc1
InChIKey: RZBQRSHRPSYTCY-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 354.43, ALogP 4.11, HBA 5, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): Cc1cc(N2CCC(C(=O)Nc3ccc(F)cc3)CC2)nc(-c2ccccc2)n1
InChIKey: RRHZGWVBTWANSP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.46, ALogP 4.45, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(N5CCNCC5)n3n2)CCCC4)c1
InChIKey: RCTJYPYSEALQJW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.88, ALogP 3.34, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3ccccc3)CC2)cc1
InChIKey: TWVXNXCPVXTORO-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 342.46, ALogP 3.14, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COC(=O)c1cc(/C=C/c2ccccc2)[nH]n1
InChIKey: MDQMOHNCBLLDIZ-BQYQJAHWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 2.37, HBA 3, HBD 1, PSA 54.98, QED 0.82
Compound (SMILES): Nc1cc(C(=O)OCC(=O)NCc2ccco2)ccc1Cl
InChIKey: REWMSOZNKAJQPF-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 308.72, ALogP 1.99, HBA 5, HBD 2, PSA 94.56, QED 0.65
Compound (SMILES): O=C(Cn1cnc2ccccc21)NC(c1ccccc1)c1ccccc1
InChIKey: OZHSHJIUIMWVGI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.41, ALogP 3.94, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): Cc1ccc(-c2[nH]nc3c2C(c2cccnc2)C(C#N)=C(N)O3)cc1
InChIKey: ICMIMIGHQAPJSK-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 = 5171 nM (pChEMBL 5.289999961853027)
Descriptors: MW 329.36, ALogP 3, HBA 5, HBD 2, PSA 100.61, QED 0.75
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: JGHIZXQPJIBIMS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.47, ALogP 2.02, HBA 8, HBD 2, PSA 111.44, QED 0.49
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)NCCC1=CCCCC1
InChIKey: SGVXFRJVQIBJGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.43, ALogP 3.17, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CC(C)NCC(=O)Nc1c2c(nc3ccccc13)CCC2.O=C(O)C(=O)O
InChIKey: SGKUJBSBQSSAAL-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  53200 nM (pChEMBL 4.27400016784668)
Descriptors: MW 283.38, ALogP 2.66, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIKey: RGVLXCJEACYJJP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.47, ALogP 3.72, HBA 8, HBD 0, PSA 70.76, QED 0.63
Compound (SMILES): CC(=O)N1N=C(c2cccs2)CC1c1cccc([N+](=O)[O-])c1
InChIKey: MFUHDDMCSUSJSX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 315.35, ALogP 3.35, HBA 5, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccc(O)cc3)cs2)c1
InChIKey: ICXWPIREUGUFIF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.36, ALogP 3.96, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)NC(=O)NCc3ccco3)nc2c1
InChIKey: LMPFHLASOSAIEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.42, ALogP 2.67, HBA 6, HBD 3, PSA 109.25, QED 0.55
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)NCc3ccncc3)o2)cc1
InChIKey: QEAZZHRTFVWARC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.39, ALogP 3.58, HBA 5, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CCC(=O)c1cccs1
InChIKey: PWSJZJDELBVCRV-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.56, ALogP 2.22, HBA 8, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): N#C/C(=C\c1cc2ccccc2nc1N1CCOCC1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: HIRFFMVKZIENTL-RELWKKBWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.55, ALogP 3.45, HBA 7, HBD 1, PSA 90.72, QED 0.45
Compound (SMILES): O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(F)cc1
InChIKey: WQHQAQVHEREJDF-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 321.31, ALogP 3.43, HBA 4, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1c1ccc(F)cc1Cl
InChIKey: WNBYFPOLAZLHJN-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 20360 nM (pChEMBL 4.690000057220459)
Descriptors: MW 289.69, ALogP 3.21, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(C(=O)OCC)c(OCCO)c1OCCO
InChIKey: XVTYDFGUZFDOGM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.37, ALogP 0.84, HBA 9, HBD 2, PSA 111.52, QED 0.6
Compound (SMILES): O=C(N=Nc1c(O)n(Cc2ccccc2)c2ccccc12)c1ccc(O)cc1
InChIKey: UKDSFHJOPFEAOG-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 371.4, ALogP 5.02, HBA 5, HBD 2, PSA 87.18, QED 0.49
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1
InChIKey: BIJGFMMTEHNIPL-KPKJPENVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.32, ALogP 3.11, HBA 7, HBD 1, PSA 111.43, QED 0.52
Compound (SMILES): CCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1
InChIKey: GKYNLZVSQJCXEC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.34, ALogP 1.04, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): CC1CCCC(C)N1c1nnc(NC(=O)Cn2c(=O)oc3ccccc32)s1
InChIKey: FIJFZOIAZIOVPE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.47, ALogP 2.85, HBA 8, HBD 1, PSA 93.26, QED 0.74
Compound (SMILES): CCc1cccc(CC)c1C(O)c1cccnc1
InChIKey: KWOWQQXIUGRXBH-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 241.33, ALogP 3.29, HBA 2, HBD 1, PSA 33.12, QED 0.89
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2cc(Br)ccc2Cl)CC1
InChIKey: CSFHVNDHKLMIID-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.74, ALogP 2.89, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2O)n1
InChIKey: FYRXDCPWUYWHTF-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 240.27, ALogP 2.14, HBA 5, HBD 1, PSA 63.83, QED 0.71
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)C1c1ccncc1
InChIKey: URTOGTLCYVIIDU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1457, 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.47, ALogP 3.48, HBA 6, HBD 1, PSA 88.96, QED 0.5
Compound (SMILES): O=C(/C=C/Sc1nc[nH]n1)c1ccc(Cl)cc1
InChIKey: YHEOXPXTWLCZEJ-AATRIKPKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.73, ALogP 2.95, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): COc1ccc2nc(N=Nc3c(O)ccc4ccccc34)sc2c1
InChIKey: MPIBXZYNRVPXKA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.39, ALogP 5.58, HBA 6, HBD 1, PSA 67.07, QED 0.5
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)NCc3cccs3)ccc12
InChIKey: IPIWAYBGIGHVRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.43, ALogP 3.5, HBA 5, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): CN(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1
InChIKey: KLVRHZIOWMWJOC-JXMROGBWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 231.25, ALogP 0.93, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): Cn1ccnc1C1CCCCN1Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: UTBVYGQOBOBRPJ-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 357.85, ALogP 3.85, HBA 6, HBD 0, PSA 59.98, QED 0.71
Compound (SMILES): Cc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1
InChIKey: AWWJDMCIECLYAS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 295.3, ALogP 3.67, HBA 4, HBD 2, PSA 92.05, QED 0.57
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: VOPPBYOHCAKAGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.44, ALogP 2.77, HBA 7, HBD 2, PSA 105.39, QED 0.51
Compound (SMILES): C=CCn1sc(N)c(C#N)c1=N
InChIKey: IXCLCVNQACRLJV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 180.24, ALogP 0.67, HBA 5, HBD 2, PSA 78.59, QED 0.66
Compound (SMILES): CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)C[C@@H](O)[C@@H](O)[C@@]2(C)C13
InChIKey: AEGWYWSJGKOLGB-LNVBUOCNSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 364.39, ALogP 0.74, HBA 7, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc2ncsc2c1
InChIKey: YBPAKABJZJWHFE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.47, ALogP 3.14, HBA 7, HBD 2, PSA 113.94, QED 0.52
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c1
InChIKey: KIPGIIOBSFDHGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.47, ALogP 2.02, HBA 8, HBD 1, PSA 123.86, QED 0.61
Compound (SMILES): CCc1nc(Nc2ccccc2)c2oc3ccccc3c2n1.Cl
InChIKey: HYVWFOMELZORHS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.34, ALogP 4.68, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: WMUKMXITZKEQLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.32, ALogP 3.73, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2
InChIKey: MPTXBKFNKIIQKB-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 291.4, ALogP 4.01, HBA 3, HBD 1, PSA 48.71, QED 0.93
Compound (SMILES): COc1cc(/C=C/C(=O)NC(C)CCc2ccccc2)cc(OC)c1OC
InChIKey: LGTRONZQZSPUOW-OUKQBFOZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.46, ALogP 3.86, HBA 4, HBD 1, PSA 56.79, QED 0.68
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: NBWUKNMMRAAIDL-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 = 5967.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.8, ALogP 4.23, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CCC1CCCCN1C(=O)Nc1cccc(NC(=O)N2CCCCC2CC)c1
InChIKey: ZTIVJQZPGREOEC-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 386.54, ALogP 5.28, HBA 2, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIKey: BNJFEGJQNJFUCF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.32, ALogP 4.12, HBA 5, HBD 1, PSA 94.61, QED 0.56
Compound (SMILES): COC(=O)c1sccc1N=C(S)N1CCCCC1
InChIKey: LMUMOKROEFDGSQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.41, ALogP 2.94, HBA 4, HBD 1, PSA 41.9, QED 0.39
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)cc1
InChIKey: BKIHJPWFXBXXSR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 298.77, ALogP 3.79, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1
InChIKey: HSVKCHIAGOIUCK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.32, ALogP 2.99, HBA 2, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIKey: HXBVKDZBMVKXNF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.53, ALogP 3.91, HBA 9, HBD 1, PSA 102.33, QED 0.43
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3ccco3)C2)c1
InChIKey: CCJFHVVGFVIRBL-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 459.55, ALogP 3.58, HBA 6, HBD 1, PSA 109.05, QED 0.58
Compound (SMILES): N#CC(c1ccccc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1
InChIKey: SKRWCLXPEBYLAL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.28, ALogP 5.32, HBA 3, HBD 0, PSA 49.57, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIKey: HHAXOJSXKKSRLX-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 338.41, ALogP 4, HBA 3, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): COCCOC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(Cl)cc1
InChIKey: BDDGNXOWLBAUAB-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 366.8, ALogP 2.42, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): Cc1ccc(CNc2cc(-c3nn4c(C)nnc4s3)ccc2C)s1
InChIKey: OABARYJAOYDNOJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.49, ALogP 4.45, HBA 7, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): CCc1cccc(CC)c1N=C(S)NCCc1c(C)[nH]c2ccc(C)cc12
InChIKey: OOZYYBPNDGVSDA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.57, ALogP 5.66, HBA 1, HBD 3, PSA 40.18, QED 0.29
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2OC)CC(=O)N1
InChIKey: JVQIOKSDENFBDR-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 300.38, ALogP 2.95, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccs1
InChIKey: BBVFQWJPAHDIRS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.45, ALogP 3.78, HBA 7, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2cccc(OC)c2)C(C)C1
InChIKey: GVDZQYROZXZXTO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466.54, ALogP 3.12, HBA 7, HBD 2, PSA 96.13, QED 0.52
Compound (SMILES): C=CCOc1ccc2ccccc2c1CNc1nc[nH]n1
InChIKey: YROWSSROWZCJCX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.33, ALogP 3.13, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCC2)c1
InChIKey: NCGHKOPCIZUZFJ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54912
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of the two-pore domain potassium channel TASK1(KCNK3):Automated Electrophysiology.   (Class of assay: confirmatory) 
Measurement: IC50  123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccccc3OC)no2)c1
InChIKey: XEQABDMFHRFHNU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(c1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: ANWCKTJDBIAFMW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.48, ALogP 3.53, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2c(C)c(C)sc2n1
InChIKey: RFMUEMKVEQRGPT-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.48, ALogP 2.88, HBA 6, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): CSc1ccccc1NC(=O)Nc1cccc(F)c1
InChIKey: LKKBPITUJNZEQO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.34, ALogP 4.19, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCCC1
InChIKey: SGHKHIKFXQJJNV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.37, ALogP 4.13, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIKey: VBVONYSEWXOOJV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 3.47, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): CCCCn1c(SCC(N)=O)nnc1-c1cc(OC)c(OC)c(OC)c1
InChIKey: FADSJEKQAOJBNJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.47, ALogP 2.35, HBA 8, HBD 1, PSA 101.49, QED 0.63
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)[nH]n2)c1
InChIKey: DAMDPWXBVBRSKB-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 13051 nM (pChEMBL 4.880000114440918)
Descriptors: MW 464.51, ALogP 3.24, HBA 7, HBD 4, PSA 149.96, QED 0.34
Compound (SMILES): O=C(NC(=O)c1ccccc1F)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OMMWAZODDRUHCT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.35, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CCCCN(CC)C(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: YSGUJGZBYSEYPJ-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 326.4, ALogP 4.25, HBA 4, HBD 0, PSA 55.57, QED 0.68
Compound (SMILES): CN(C)c1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCOCC3)n2)cc1
InChIKey: FDZABGHVJXFJCG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.39, ALogP 1.61, HBA 9, HBD 2, PSA 122.68, QED 0.61
Compound (SMILES): CN1/C(=C\C(=O)c2ccco2)C(C)(C)c2ccccc21
InChIKey: HNPHFBPBGCPNJL-WJDWOHSUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.33, ALogP 3.77, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): CC1Cc2ccccc2N1C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIKey: NQRBFHFSOCJFCB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.37, ALogP 2.07, HBA 5, HBD 1, PSA 92.5, QED 0.77