lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCOCCOCCN(C(=O)OC(C)(C)C)CCOCCOCC1
InChIKey: BVGWAPQYAVOGPI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 462.58, ALogP 2.54, HBA 8, HBD 0, PSA 96, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccnc2)sc2c1CCC(C)C2
InChIKey: NVDFKQLULUJTAD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 441.98, ALogP 5.79, HBA 5, HBD 2, PSA 63.25, QED 0.51
Compound (SMILES): O=C(c1csc2ccccc12)N1CCCCCC1
InChIKey: QLQOMSZWECJNAR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.37, ALogP 3.92, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cn1nnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21.[Br-]
InChIKey: GLBZWFDWPDKRHX-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.63, ALogP 2.55, HBA 4, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1cc(-c2ccc(NC(=O)NC3CC3)c(OC)c2)ccc1NC(=O)NC1CC1
InChIKey: XGOGMONLNQBDKN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 410.47, ALogP 3.94, HBA 4, HBD 4, PSA 100.72, QED 0.56
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: KYAFFXZDEXPSNK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.29, ALogP 1.87, HBA 4, HBD 2, PSA 88.41, QED 0.56
Compound (SMILES): COC1=CC(=O)C(O)=C/C1=C\C=C\c1ccccc1
InChIKey: LUZUAYAKZLCOCQ-BHHNFLQBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 3.18, HBA 3, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1
InChIKey: VAAPDGVOQIGZBE-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 342.4, ALogP 3.43, HBA 8, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)Cc2ccccc2)c1
InChIKey: ABIMWATYNIJAJC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.4, ALogP 2.97, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CC(=O)OC1COC(N2CCc3cc([N+](=O)[O-])ccc32)C(OC(C)=O)C1OC(C)=O
InChIKey: FFSQKNAKTIJTOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.39, ALogP 1.11, HBA 10, HBD 0, PSA 134.51, QED 0.29
Compound (SMILES): O=[N+]([O-])c1c(O)nc(/C=C\c2ccc(O)c(O)c2)nc1O
InChIKey: MLSWHGPRFDEWHW-RQOWECAXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.22, ALogP 1.38, HBA 8, HBD 4, PSA 149.84, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC(=S)NCC(C)C)oc2ccccc12
InChIKey: ROMHZZXNYAUBJG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.39, ALogP 3, HBA 3, HBD 2, PSA 54.27, QED 0.85
Compound (SMILES): COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-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 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Nc1ccccc1N/C=C1\C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: GXVDGLYHVXQMDR-WYMLVPIESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.41, ALogP 2.53, HBA 5, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ccccc1C(=O)CC#N
InChIKey: FMOYOCBGWVTVIW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.73, ALogP 4.54, HBA 3, HBD 0, PSA 50.09, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1
InChIKey: FOWHCHXNSAEJPW-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 264.31, ALogP 1.37, HBA 6, HBD 2, PSA 93.89, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1
InChIKey: RZCKBHLCUSAVNG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.46, ALogP 2.42, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CSc1cccc(NC(=O)Cn2c3ncccc3c(=O)n2-c2ccc(C)cc2)c1
InChIKey: TZFQELKUMHJTKA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.5, ALogP 3.86, HBA 6, HBD 1, PSA 68.92, QED 0.51
Compound (SMILES): O=C(c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: CKEVQJNBTZDXDZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.37, ALogP 1.77, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FQIMBGAHNJTRIQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.4, ALogP 3.26, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CC1CCCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)C1
InChIKey: OYWDKKRYPQSBNX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 3.59, HBA 2, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CCOc1ccc(CN(CCCl)CCCl)cc1C(=O)OC.Cl
InChIKey: HOESZQXBVYPVAM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 334.24, ALogP 3.15, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1cccn2c(N)c(-c3ccccc3)nc12
InChIKey: LJOFRAMALMJSSL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.28, ALogP 2.89, HBA 3, HBD 1, PSA 43.32, QED 0.69
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)c1
InChIKey: UPSHBVYIJAARLC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.53, ALogP 4.59, HBA 6, HBD 2, PSA 93.09, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccc(Br)cc1
InChIKey: DLVXHJDAYIWGOS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 474.41, ALogP 5.07, HBA 7, HBD 1, PSA 72.7, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)c1
InChIKey: DEVQWPKNNDIRPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.46, ALogP 4.38, HBA 5, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1
InChIKey: RGEYMOFHGZMQHZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.55, ALogP 4.08, HBA 8, HBD 1, PSA 83.2, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIKey: HLGLAIDDCAVCRO-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 488.43, ALogP 2.54, HBA 6, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)cc1
InChIKey: AFLCDAMJALWUAC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 5.09, HBA 5, HBD 2, PSA 89.16, QED 0.46
Compound (SMILES): Cc1ccc(SC(C)C(=O)Nc2ccncc2)cc1
InChIKey: YNHJLACDTQIFOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.37, ALogP 3.51, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1cc(C(=O)Nc2cnc(O)nc2O)ccc1[N+](=O)[O-]
InChIKey: UFFGDKGPWIPDDI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.24, ALogP 1.36, HBA 7, HBD 3, PSA 138.48, QED 0.57
Compound (SMILES): CN(C(=S)SCc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: RFOHULBKLUMYCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.49, ALogP 2.32, HBA 4, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: WPHDYUBGDWPYSY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.55, ALogP 3.41, HBA 5, HBD 1, PSA 59.27, QED 0.66
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCC(N(C)C)C3)nc(C)nc21
InChIKey: QUDPCPXEKIQZTR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.49, ALogP 3.49, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): COC(=O)CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1
InChIKey: IYRKFFBTFOXICO-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 383.43, ALogP 3.04, HBA 8, HBD 0, PSA 75.47, QED 0.5
Compound (SMILES): COc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc(OC)c1OC
InChIKey: UWMWBBHMRHYRCQ-WJDWOHSUSA-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 448.52, ALogP 3.24, HBA 8, HBD 1, PSA 94.17, QED 0.62
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2cccc(F)c2)nc2ccncc21
InChIKey: FZXYTJNNNPRAHE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.56, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCCC(C)C2)cc1
InChIKey: OAWULUMDYNIAHL-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 290.48, ALogP 4.46, HBA 1, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1ccc(Br)cc1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1C
InChIKey: AYNUVXUCIJBVTQ-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 458.38, ALogP 5.03, HBA 5, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCC2
InChIKey: INFYIXMTPWJFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.6, ALogP 4.19, HBA 7, HBD 1, PSA 94.47, QED 0.52
Compound (SMILES): Cc1n[nH]c(C)c1CCCCOc1ccccc1
InChIKey: YNPAYCXHGKGKPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.34, ALogP 3.43, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)Nc2nnc(CC)s2)ccc1OCC(=O)N1CCOCC1
InChIKey: VOABIBLVLOIYLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.49, ALogP 1.99, HBA 8, HBD 1, PSA 102.88, QED 0.7
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: BCTGPMSUDBJAPD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.37, ALogP 3.73, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)cnn2c1O
InChIKey: XJNJSMFDPMPPPJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.79, ALogP 3.17, HBA 6, HBD 1, PSA 76.72, QED 0.73
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc2ccccc2oc1=O
InChIKey: AIAOTAFSXSSCRY-CMDGGOBGSA-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 367.31, ALogP 3.27, HBA 7, HBD 0, PSA 108.88, QED 0.22
Compound (SMILES): CCCn1cc(NC(=O)c2cc(-c3ccccc3)on2)cn1
InChIKey: QNTVBPCHXNHXCT-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 296.33, ALogP 3.2, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): CCCCNC(=O)Nc1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1
InChIKey: CFPOKRPHFYVLTK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.32, ALogP 2.53, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)C(C)S)cc1
InChIKey: BZIPYCHSMSIFGZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.29, ALogP 2.25, HBA 2, HBD 2, PSA 29.1, QED 0.7
Compound (SMILES): CCCCn1c(NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: IFTQTIBCRQQXMJ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.59, ALogP 5.56, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIKey: QTRFAFSSCUYBMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.64, ALogP 4.46, HBA 8, HBD 0, PSA 77.7, QED 0.64
Compound (SMILES): CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1
InChIKey: YCGWMPKCZMOVAE-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.38, ALogP 3.56, HBA 5, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1nc2c(s1)CCCC2
InChIKey: YJTFTGJXWNKWAM-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 310.41, ALogP 1.28, HBA 8, HBD 1, PSA 85.59, QED 0.86
Compound (SMILES): CC(C)CNc1oc(-c2ccccc2Cl)nc1C#N
InChIKey: NOIRNXCAWABLAT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.74, ALogP 3.93, HBA 4, HBD 1, PSA 61.85, QED 0.92
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2cccs2)cc1OC
InChIKey: DNVBWFHRGOOIJO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.37, ALogP 2.38, HBA 6, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3c(cnc4c(-c5ccc(F)cc5)cnn34)C(=O)N1CC2
InChIKey: OTLIAQMNEJBBEC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.47, ALogP 3.85, HBA 6, HBD 0, PSA 68.96, QED 0.48
Compound (SMILES): CCc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)n(C)n1
InChIKey: OZDDBMXZMRPXND-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.43, ALogP 2.52, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccc(Br)cc1
InChIKey: ZSUAQTOTZXJAEM-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.26, ALogP 4.7, HBA 5, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O
InChIKey: MVUPMRNRHOXJLE-JYRVWZFOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 272.32, ALogP 3.68, HBA 4, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(C)C(c1nnnn1Cc1ccc(F)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: UZURYGOXPGLNRO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.5, ALogP 3.09, HBA 7, HBD 1, PSA 70.31, QED 0.67
Compound (SMILES): CCc1ccc(C(C)NC(=O)C2(C)CC2(Br)Br)cc1
InChIKey: GCQYWQPSCHYQEZ-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 389.13, ALogP 4.32, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CC(C)=CC(=O)Nc1ccc2c(c1)OCO2
InChIKey: DWAVAODCPMWWIS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.24, ALogP 2.32, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(C)cc2)cc1
InChIKey: HTZVUFKCOBCKCL-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 427.46, ALogP 4.9, HBA 5, HBD 1, PSA 88.43, QED 0.46
Compound (SMILES): CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC2(CC1)OCCO2)OCO3
InChIKey: FXRJBCOOKCXEAF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.45, ALogP 1.85, HBA 8, HBD 2, PSA 111.35, QED 0.69
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCCc2cccc(C)c2)c1C
InChIKey: IFKMASSSRDHLGC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 298.39, ALogP 3.12, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1CN1CCOCC1
InChIKey: KKISZWGPVDCBRF-UXBLZVDNSA-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 403.48, ALogP 4.28, HBA 5, HBD 1, PSA 59, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: FUQKIZVLKXFEOQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.48, ALogP 3.63, HBA 5, HBD 2, PSA 66.37, QED 0.69
Compound (SMILES): CC1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: PRIIVAISYNFNNH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.53, ALogP 2.44, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): C[n+]1cccc(C(=O)NCC2CCCO2)c1.[I-]
InChIKey: IIXCXOMYDCARGL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 221.28, ALogP 0.42, HBA 2, HBD 1, PSA 42.21, QED 0.75
Compound (SMILES): C=CCc1cccc2cc(C(=O)NCc3ccc(C(=O)OCC)o3)c(=O)oc12
InChIKey: JNPVAYMDVBTXCC-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 381.38, ALogP 3.22, HBA 6, HBD 1, PSA 98.75, QED 0.38
Compound (SMILES): CC(CC(=O)Nc1cccc(Cl)c1)c1ccccc1
InChIKey: PGOGRWWFIZEGJL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.76, ALogP 4.47, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1cccc(NS(C)(=O)=O)c1
InChIKey: WQEVESHWXMVPEY-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.42, ALogP 2.74, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): CCCC(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: RWTCREGGHCBFRO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.45, ALogP 1.84, HBA 6, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)N1CCCC2CCCCC21
InChIKey: FRVNIRTZJJDUDP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.36, ALogP 3.87, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC1=C(C#N)C(Nc2cccc(C)n2)(C(F)(F)F)C(=O)N1
InChIKey: FZGLVUJIGDXWJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.25, ALogP 2.03, HBA 4, HBD 2, PSA 77.81, QED 0.88
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)cc3n2)c1
InChIKey: ABQIYDMWGVTORJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.43, ALogP 3.4, HBA 7, HBD 0, PSA 78.19, QED 0.59
Compound (SMILES): CCNc1nc(-c2ccc(OC(F)F)cc2)c(C)s1
InChIKey: RUBRRYIXISVGBY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.33, ALogP 4.15, HBA 4, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Cc1cc(-c2ccccc2)n2ncnc2n1
InChIKey: DTGGUFCUGLHNTE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 210.24, ALogP 2.1, HBA 4, HBD 0, PSA 43.08, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1Cl
InChIKey: XYHWVYGEESHQOJ-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 381.89, ALogP 2.9, HBA 3, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): CC1N(O)C2CCCCCC2N1O
InChIKey: QOUUPMQRFFKJRI-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 186.25, ALogP 1.43, HBA 4, HBD 2, PSA 46.94, QED 0.6
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2ccccc2)N3)C1
InChIKey: QGDXDCDCMOGGIM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.44, ALogP 3.12, HBA 5, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): COC(=O)c1c(NC(=O)C2C3CCC(C3)C2C(=O)O)sc2c1CCCCC2
InChIKey: SRWNKGYXOWZYBF-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 391.49, ALogP 3.49, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)c1
InChIKey: MNJOBZVDZSUCLN-SXGWCWSVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.41, ALogP 3.28, HBA 7, HBD 2, PSA 129.85, QED 0.44
Compound (SMILES): CCCOc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1
InChIKey: URMGYZUGWZQGCS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.48, ALogP 4.6, HBA 4, HBD 1, PSA 60.45, QED 0.64
Compound (SMILES): O=C(c1ccccc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F
InChIKey: WQTJIKOELXSWGM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.29, ALogP 3.48, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CC3CC3)C=C2C1=O
InChIKey: NKPJQYFUEILXQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 478.55, ALogP 4.52, HBA 6, HBD 0, PSA 87.47, QED 0.43
Compound (SMILES): C=CCN1C(=O)/C(=N\Nc2ccccc2O)c2ccccc21
InChIKey: AWQSKLYWVWEYKB-MNDPQUGUSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 293.33, ALogP 2.74, HBA 4, HBD 2, PSA 64.93, QED 0.52
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc(F)cc1)c1ccco1
InChIKey: VSNZANYKTHAKLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.35, ALogP 3.81, HBA 2, HBD 0, PSA 33.45, QED 0.81
Compound (SMILES): COc1ccc(OCCSc2nnnn2C2CCCCC2)cc1
InChIKey: WMKPQTTUSLAOMX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.45, ALogP 3.36, HBA 7, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): O=C(CSc1nc(O)c2c(-c3ccccc3)csc2n1)Nc1ccccc1
InChIKey: IDDYCVXVNVIKCZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.49, ALogP 4.79, HBA 6, HBD 2, PSA 75.11, QED 0.38
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: XQDDBLYRQXQRPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.88, ALogP 2.76, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): O=C(O)c1nn(-c2ccccc2-c2nnc(O)nc2O)c(=O)[nH]c1=O
InChIKey: IXKGNNQTJQVGKK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.24, ALogP -1.12, HBA 10, HBD 4, PSA 184.18, QED 0.45
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIKey: ZRVYBMPHJCOKOU-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.42, ALogP 2.7, HBA 7, HBD 0, PSA 95.97, QED 0.51
Compound (SMILES): CCc1c(C)nc2ccccc2c1O
InChIKey: UUDYPKCYYIOUJD-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 187.24, ALogP 2.81, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc34)cc2)n1
InChIKey: KKXAXNFZGLWQIA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 574.46, ALogP 5.82, HBA 6, HBD 2, PSA 113.94, QED 0.26