lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C
InChIKey: AFCTVZPARIDDFS-FYJGNVAPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.57, ALogP 1.35, HBA 10, HBD 2, PSA 165.44, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccc(O)cc1
InChIKey: VTQJAXNKAJABAA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.24, ALogP 2.56, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: GOTLUTQWWMFAIC-UHFFFAOYSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 322.36, ALogP 3.84, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: QHJOJRARHSOROG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.98, ALogP 1.02, HBA 8, HBD 1, PSA 139.39, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: KQMQBSDTUIFNEZ-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.4, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCC(=O)N1C1CCCC1
InChIKey: LTAWIGGFBJHMMA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.38, ALogP 1.97, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCOCC1
InChIKey: JQZXVCZYFOHPQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 55660 nM (pChEMBL 4.25)
Descriptors: MW 366.46, ALogP 2.53, HBA 7, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21
InChIKey: MALAGSRPRBOAMO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.42, ALogP 3.1, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc(OC(C)=O)c(OC)c2)cc1
InChIKey: WUTMJZWAXZUGFF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.34, ALogP 2.66, HBA 6, HBD 1, PSA 90.93, QED 0.66
Compound (SMILES): CCc1ccccc1NC(=O)Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2ccc(C)nc21
InChIKey: SXAQPYDURLZIRV-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 459.93, ALogP 4.79, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): COc1ccc(OCc2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)cc1
InChIKey: DCSRVNXDNSDMHW-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 400.52, ALogP 5.97, HBA 4, HBD 0, PSA 36.28, QED 0.4
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(O)cc2)C1=O
InChIKey: ZYYCRNUYZNUYQY-LCYFTJDESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.43, ALogP 2.28, HBA 6, HBD 2, PSA 74.57, QED 0.65
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: TWZSWQUFPQGEJT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.85, ALogP 4.23, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): Cc1cc(Cl)c(OCCCN2CCCCC2)c(Br)c1.O=C(O)C(=O)O
InChIKey: ZWPFIJVVMSPWGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.7, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)cc1OC
InChIKey: VDVGCJXMORYDRC-YVLHZVERSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.46, ALogP 1.91, HBA 8, HBD 3, PSA 134.27, QED 0.44
Compound (SMILES): CC1CCCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)C1
InChIKey: NOOUDNSUPXHWMJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.45, ALogP 3.63, HBA 4, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): O=C(c1ccccc1Br)N1CCc2c([nH]c3ccccc23)C1
InChIKey: QJVYQOKXHZWPCC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.24, ALogP 4.13, HBA 1, HBD 1, PSA 36.1, QED 0.7
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(O)c(O)nc3c2)CC1
InChIKey: MLADPJLXXDWGFS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.37, ALogP 1.46, HBA 6, HBD 2, PSA 103.62, QED 0.87
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIKey: UFCMRYPMHXPUCJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.26, ALogP 0.89, HBA 6, HBD 1, PSA 105.83, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)c1[nH]cnc2nncc1-2
InChIKey: GYPHXKWUJATJFJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 254.3, ALogP 1.38, HBA 5, HBD 1, PSA 70.59, QED 0.76
Compound (SMILES): COc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(C)cc1
InChIKey: DUXABYWEARCSOE-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 399.52, ALogP 2.99, HBA 8, HBD 1, PSA 74.09, QED 0.41
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIKey: QLRBEASDNQIIFH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.85, ALogP 4.11, HBA 5, HBD 1, PSA 76.86, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c(C)c1
InChIKey: ITVZWZILHJQQLY-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 445.27, ALogP 4.17, HBA 6, HBD 1, PSA 99.29, QED 0.45
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3
InChIKey: SUORGWHDGSHGDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.56, ALogP 3.4, HBA 9, HBD 0, PSA 92.12, QED 0.39
Compound (SMILES): CCn1nc(C(=O)NC2=NCCS2)c2ccccc2c1=O
InChIKey: IQEPXEFPEIYIJA-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 302.36, ALogP 1.25, HBA 6, HBD 1, PSA 76.35, QED 0.91
Compound (SMILES): O=C(c1ccc(CSc2nc3ccncc3n2Cc2cccc(F)c2)cc1)N1CCCCC1
InChIKey: LLRMXCBFIOWRMI-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 460.58, ALogP 5.54, HBA 5, HBD 0, PSA 51.02, QED 0.35
Compound (SMILES): O=C1CN(C(=O)c2ccccc2)C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: OFMNKAGJQBBBLA-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 376.84, ALogP 4.52, HBA 2, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WTIYVMQJWGIYGC-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 392.5, ALogP 2.02, HBA 5, HBD 1, PSA 65.54, QED 0.78
Compound (SMILES): CC(C)C[C@H](N)c1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIKey: JOWMRZNLWNXGJK-LBPRGKRZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.28, ALogP 4.71, HBA 5, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): COc1ccc(C)cc1NC(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccccc1
InChIKey: NDJCELXKALNCQQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.49, ALogP 4.53, HBA 3, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CC(C)CN1CCC(CNC(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)CC1
InChIKey: YWSYTZQGFINKLV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 423.56, ALogP 3.56, HBA 5, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): Clc1ccc(SCNc2ccccc2Cl)cc1
InChIKey: XZNRWQBIKFBITL-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 284.21, ALogP 5.16, HBA 2, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: IUEDVPPBTRTQBM-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 334.4, ALogP 2.13, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCn2c(=S)oc3ccccc32)cc1
InChIKey: FJVWTPDPZFNFCK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.42, ALogP 3.95, HBA 5, HBD 2, PSA 76.27, QED 0.68
Compound (SMILES): CC1c2nc3ccccc3n2C(CC(=O)NCc2ccccn2)C(=O)N1Cc1ccccc1
InChIKey: HUYDUQHAOMXYAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.52, ALogP 3.78, HBA 5, HBD 1, PSA 80.12, QED 0.5
Compound (SMILES): O=S(=O)(NCCc1csc2nc(-c3ccc(F)cc3)nn12)c1ccc(Oc2ccccc2)cc1
InChIKey: POLKKXYIFHSFEL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 494.57, ALogP 4.91, HBA 7, HBD 1, PSA 85.59, QED 0.33
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2Cc1ccccc1
InChIKey: DCPLTJZOWASZQU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.43, ALogP 2.22, HBA 6, HBD 2, PSA 84.71, QED 0.75
Compound (SMILES): CSc1ncc(C(=O)NCc2ccccc2Cl)c(C(F)(F)F)n1
InChIKey: FPEYXHIJUHFRBY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.78, ALogP 3.8, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): CNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1.[Br-]
InChIKey: NUKWAQSAYYSJPC-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CPM based HTS assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 282.39, ALogP 3.44, HBA 3, HBD 1, PSA 28.8, QED 0.75
Compound (SMILES): Cn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1
InChIKey: QGVGBXURBBKXDA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.56, ALogP 2.48, HBA 4, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): COCC1CCN(C(=O)c2cc(COc3cccc4cnccc34)on2)CC1
InChIKey: OCZBEPDJKWCGLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.43, ALogP 3.3, HBA 6, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O
InChIKey: QMPXCZUIPAORRS-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 442.99, ALogP 3.16, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): C=CCNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1
InChIKey: BOEGWPBRVJTKMI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.46, ALogP 2.84, HBA 6, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)CC(c2ccc(Cl)cc2)C3)cc1
InChIKey: XKQPJJZHLFLALI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.9, ALogP 5.55, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): O=C(Cc1cccs1)Nc1nc(-c2cccnc2)cs1
InChIKey: NUQAPMAYMXOOAJ-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 301.4, ALogP 3.45, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2cccc3nsnc23)C1
InChIKey: HEPNTZPLGNAJPU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.43, ALogP 2.36, HBA 5, HBD 0, PSA 63.16, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2cc(C)c(Cl)c(C)c2)CC1
InChIKey: FQGDAIFIVMXXFL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.83, ALogP 2.64, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCC2CCCO2)c1
InChIKey: GILYPAAWHXHIEH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.39, ALogP 3.18, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): Cc1csc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccc(F)cc2)n1
InChIKey: JXTURHUEABAPAJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.45, ALogP 2.45, HBA 8, HBD 2, PSA 102.9, QED 0.51
Compound (SMILES): CCCN=C(S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: XDLBJUDLKNJZGM-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 363.57, ALogP 3.48, HBA 2, HBD 2, PSA 44.7, QED 0.46
Compound (SMILES): CC(NS(=O)(=O)c1ccc(Cl)cc1)C(c1cccs1)N1CCN(C)CC1
InChIKey: FKMXUYYKNOCSAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414, ALogP 3.06, HBA 5, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)C1(c2ccccc2)CCCC1
InChIKey: PNOFMFVWEVFLAS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.41, ALogP 3.86, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1nn2c(N3CCN(C4CCCC4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: NPKJZZBECQUUNU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.6, ALogP 5.07, HBA 5, HBD 0, PSA 36.67, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)N2CCCCCC2)c(C)n1C
InChIKey: GQKFKWGPTCYTKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.41, ALogP 2.83, HBA 4, HBD 0, PSA 51.54, QED 0.81
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)N(C)C1=S
InChIKey: IKYDEVXECLBIJQ-TWGQIWQCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.3, ALogP 1.33, HBA 5, HBD 1, PSA 86.92, QED 0.38
Compound (SMILES): COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Cl)cc3)c2)c1
InChIKey: TUJIUAQQIUIIFT-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 380.79, ALogP 3.31, HBA 6, HBD 1, PSA 92.32, QED 0.7
Compound (SMILES): Cc1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(=O)N2CCCCC2)cc1
InChIKey: MHBBVOYIKNPPIB-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 432.54, ALogP 2.34, HBA 5, HBD 2, PSA 95.94, QED 0.67
Compound (SMILES): CNC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1
InChIKey: OKLVQGYJRDIMFJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.47, ALogP 0.54, HBA 5, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): CC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: MEBVBFAWNUMLDB-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 283.74, ALogP 2.73, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)c3ccccc3SC)C2)cc1O
InChIKey: ZZUJUIBYOHKEAV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.5, ALogP 4.22, HBA 5, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2COc3ccccc3O2)cc1
InChIKey: SKOUVYWQSUAILS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.36, ALogP 3.03, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)CC2SC(NCC3CCCO3)=NC2=O)c([N+](=O)[O-])c1
InChIKey: SRHJFGSMJYYTLA-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 408.44, ALogP 1.7, HBA 8, HBD 2, PSA 132.16, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: DVQADTKYKNSYCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.59, ALogP 2.86, HBA 8, HBD 1, PSA 120.47, QED 0.41
Compound (SMILES): Clc1ccc(OCc2nnnn2-c2ccccc2)cc1
InChIKey: VLKZPYGDUBSOJS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.72, ALogP 2.89, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): O=C(COc1cccc(Cl)c1)Nc1ccc2c(c1)CCC2
InChIKey: ZNFVVWQYZSVRDH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.77, ALogP 3.85, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: UWGKOXLKMHPSTG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 303.39, ALogP 1.45, HBA 4, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): N#Cc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1
InChIKey: ZKECXTCXDYLWDM-QGZVFWFLSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 307.78, ALogP 4.74, HBA 2, HBD 0, PSA 40.86, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N2CC3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@H]2C(N)=O)cc1
InChIKey: XIFANSYNSACXMT-URKOMERPSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 602.69, ALogP 5.12, HBA 6, HBD 2, PSA 123.32, QED 0.28
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)NNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZQXNKLWERUJBKV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.43, ALogP 4.32, HBA 4, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: FURILVAVOWUINA-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 468.45, ALogP 4.03, HBA 5, HBD 1, PSA 88.85, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCCC(C)C4)c23)cc1Cl
InChIKey: ZHSGQVLTFASPHA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.94, ALogP 5.59, HBA 5, HBD 2, PSA 74.94, QED 0.54
Compound (SMILES): CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)nn2)CC1
InChIKey: AKLJDLPJLRMOMW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.58, ALogP 1.35, HBA 9, HBD 0, PSA 116.02, QED 0.45
Compound (SMILES): Cn1nc(-c2ccccc2)c(COC(=O)c2cccc(Cl)c2)c1S(=O)(=O)c1ccccc1
InChIKey: WCBCCXUXOLPIDC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.95, ALogP 4.93, HBA 6, HBD 0, PSA 78.26, QED 0.38
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)c1ccc2c(c1)OCCO2
InChIKey: WDROYJVPHDEYJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.34, ALogP 3.46, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccco2)c1
InChIKey: YRGMNLDVSIICHW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.4, ALogP 4.05, HBA 6, HBD 1, PSA 93.12, QED 0.61
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)n1
InChIKey: SIZHFWNZQVRVIV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.08, HBA 5, HBD 2, PSA 101.05, QED 0.67
Compound (SMILES): CCOC(=O)Cn1c(=O)n(CC2CCCO2)c2nc(-c3ccc(C(C)C)cc3)nc(C(N)=O)c21
InChIKey: MPOSEECENFIAIH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.53, ALogP 2.22, HBA 9, HBD 1, PSA 131.33, QED 0.5
Compound (SMILES): Fc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: RUPKFUIDMWDBFV-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 360.39, ALogP 1.43, HBA 8, HBD 1, PSA 75.64, QED 0.88
Compound (SMILES): CCC(C(=O)NCCc1ccc(Cl)cc1)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: SONDNUOORBQOBT-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 488.05, ALogP 4.78, HBA 4, HBD 1, PSA 71.41, QED 0.5
Compound (SMILES): N#CC1(C#N)C(c2ccccc2)OC23CCCCC2C1(C#N)C(=N)O3
InChIKey: WZLSMMJVGMRTON-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 332.36, ALogP 3.2, HBA 6, HBD 1, PSA 113.68, QED 0.85
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccncc3)C2=O)cc1
InChIKey: APLHOGLBGLIFLM-RVDMUPIBSA-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 379.38, ALogP 1.05, HBA 6, HBD 3, PSA 120.5, QED 0.41
Compound (SMILES): CC(C)CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DLRGHJDVKISZIR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 438.58, ALogP 1.8, HBA 8, HBD 0, PSA 68.3, QED 0.56
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc2c(c1)c(C)c(C)n2C
InChIKey: CDEUPZWFCZCKAF-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 306.41, ALogP 4.03, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCOC(=O)C(C)(C)Sc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: RYBVGCGYRVPIHM-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 372.45, ALogP 3.26, HBA 8, HBD 1, PSA 90.13, QED 0.42
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: ZANLGDBFAYQCAI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.47, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): Cc1csc(SCC(=O)Nc2ccc(F)cc2Cl)n1
InChIKey: PHTIMCNFVZMQEW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 316.81, ALogP 3.97, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: MVGFFTGYGMBLIS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.49, ALogP 1.95, HBA 8, HBD 0, PSA 93.7, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCN(C(=O)OCC)C2
InChIKey: NZIOILLZHKFBJR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.5, ALogP 3.75, HBA 7, HBD 1, PSA 84.94, QED 0.76