lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)OC2CCCCC2)sc2ncnc(O)c12
InChIKey: QOZSGXJAXZWMTC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.36, ALogP 3.19, HBA 6, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): Cc1c(O)c(=O)ccn1Cc1ccccc1
InChIKey: DJXFYXVBMAAEKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.25, ALogP 1.91, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4o3)n2)cc1
InChIKey: ZUGCONAZZVIPGT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.48, ALogP 4.99, HBA 6, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(O)c2)cc1C
InChIKey: DWNLQUKAOOXVAT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.32, ALogP 3.03, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: SLXBZJQDAMXJIN-OXSWOZIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 602.74, ALogP 4.93, HBA 6, HBD 0, PSA 84.74, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1
InChIKey: MCDRYALXUVHXOF-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 354.41, ALogP 2.51, HBA 6, HBD 1, PSA 84.42, QED 0.83
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIKey: JUBQUTBEDDTLHX-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 333.41, ALogP 2.97, HBA 5, HBD 2, PSA 98.22, QED 0.84
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Sc1nnc(-c2ccccc2)o1
InChIKey: DKEDPTHWDLKTQQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.29, ALogP 1.92, HBA 9, HBD 0, PSA 112.77, QED 0.53
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(-c2nnco2)cc1
InChIKey: ILHXOVKTOROISJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.4, ALogP 3.6, HBA 5, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): Cc1noc(C)c1CSc1ccc2ccccc2n1
InChIKey: RCSCFMILKZSYQJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.36, ALogP 4.13, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCCC
InChIKey: BDGAFOFFHLDFCS-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 311.43, ALogP 4.87, HBA 4, HBD 1, PSA 75.84, QED 0.71
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: YTCAVUUCEAZBPM-BZZCMJIQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 669.8, ALogP 4.22, HBA 8, HBD 0, PSA 115.22, QED 0.25
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1F
InChIKey: AUDOWKNXSQNFAK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.4, ALogP 1.49, HBA 6, HBD 1, PSA 90.17, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)OCCN2CC)cc1
InChIKey: OCYJRBVZHNYXBF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.37, ALogP 1.44, HBA 6, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Sc1ccc(NC(C)=O)cc1)oc1ccccc12
InChIKey: SAPMRIJLGBJLJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 434.52, ALogP 5.67, HBA 5, HBD 2, PSA 80.57, QED 0.38
Compound (SMILES): O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1cccc(C(F)(F)F)c1
InChIKey: BBJZUVSSUKOHDO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 547.37, ALogP 5.14, HBA 4, HBD 3, PSA 88.69, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)cc1
InChIKey: KZMWUDMIZXUWCJ-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 361.43, ALogP 3.83, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): c1ccc(-c2ccccc2-c2nc(-c3ccncc3)no2)cc1
InChIKey: BXSIJLJCBLJNIN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: IAWRLXLPJXIVDL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.8, ALogP 3.48, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O
InChIKey: MAEGKPSQKBHFKZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.56, ALogP 4.8, HBA 6, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1
InChIKey: WTXUTKYEZVYCHY-MBDNFAEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.47, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)N=C1SCC(=O)NCc1ccco1
InChIKey: UOZDIZUOHWKNJW-YBEGLDIGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.5, ALogP 2.91, HBA 7, HBD 1, PSA 93.37, QED 0.65
Compound (SMILES): Cc1nc(SCC(=O)OCc2ccccc2)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIKey: ALGGRBANSLXLNQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 493.59, ALogP 6.02, HBA 6, HBD 1, PSA 92.08, QED 0.24
Compound (SMILES): Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O
InChIKey: ROCPTMBJHXPFIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.72, ALogP 2.42, HBA 4, HBD 2, PSA 83.63, QED 0.51
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SCc3nc(N)nc(Nc4ccccc4C)n3)nnc12
InChIKey: PCVKZGCXKPOIJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.55, ALogP 3.34, HBA 11, HBD 2, PSA 128.91, QED 0.27
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(O)c(O)c2)n1-c1ccccc1
InChIKey: PHPLMVDSUMFPES-ACCUITESSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  73910 nM (pChEMBL 4.13100004196167)
Descriptors: MW 356.38, ALogP 3.97, HBA 5, HBD 2, PSA 75.35, QED 0.54
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIKey: COBDEDAHCPSQHT-DHQHLYBYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 573.7, ALogP 8.56, HBA 3, HBD 0, PSA 29.54, QED 0.28
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCc1ccco1
InChIKey: FDEWQFQENFSTNH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.41, ALogP 2.19, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): COC(=O)C1=C(C)N(CC2CCCO2)C(=O)/C1=C\c1ccc(O)cc1
InChIKey: ZMABZAJKQAKIRW-YBEGLDIGSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 343.38, ALogP 2.24, HBA 5, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-n2cc(-c3ccccc3)nc2S)cc1
InChIKey: ZCUQXYLNTJAWPQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6419 nM (pChEMBL 5.190000057220459)
Descriptors: MW 309.39, ALogP 3.79, HBA 4, HBD 2, PSA 46.92, QED 0.72
Compound (SMILES): COCc1cc(C)nc(N2CCOCC2)c1C#N
InChIKey: DHGUVBKFYXIQJP-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 247.3, ALogP 1.24, HBA 5, HBD 0, PSA 58.38, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C2(NC(=O)c3cccc(N4C(=O)CSC4c4ccccc4)c3)CCCCC2)cc1
InChIKey: YQKXRNXHLGSSHY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.66, ALogP 5.85, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: PZEAOHTUVQYNJE-GHRIWEEISA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 = 1162.03 nM (pChEMBL 5.929999828338623)
Descriptors: MW 426.52, ALogP 4, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1cc(-c2onc3ccc(Br)cc23)cc(OC)c1OC
InChIKey: GVMJKGBKSBNKKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.2, ALogP 4.28, HBA 5, HBD 0, PSA 53.72, QED 0.69
Compound (SMILES): Oc1ccc(CNc2ccccc2O)cc1
InChIKey: CUXRKYKPFBCCMM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 215.25, ALogP 2.71, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): O=C(CCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIKey: NMQQGVOUVVSYHF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 282.34, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccncc1
InChIKey: XSPDDUQLHWGPSP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.23, ALogP 2.24, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2ccco2)cc1
InChIKey: VFLNWSMGLXOTFO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.25, ALogP 1.98, HBA 5, HBD 2, PSA 84.55, QED 0.5
Compound (SMILES): COc1cc(NC(=S)NC(=O)CCc2ccccc2)cc(OC)c1
InChIKey: PUHTZCALJKETCU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.44, ALogP 3.15, HBA 4, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: QSAFLKVQXAUOST-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.58, ALogP 4.3, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OCC)c1C
InChIKey: LIXAGLFVKSKDAH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.52, ALogP 2.99, HBA 10, HBD 1, PSA 107.48, QED 0.52
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: MDPAQPYNOHNONP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.44, ALogP 2.88, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: CVERJTCOVKUCKG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.44, ALogP 3.81, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)c1ccc(C(C)C)cc1
InChIKey: RCMBUAQVYSGDHK-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 = 596.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 298.34, ALogP 3.85, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): O=Cc1c(OCc2ccccc2)ccc2ccccc12
InChIKey: VEMDBXGFPCYWJJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.31, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccnc2)n1
InChIKey: RXTRJDSQWVCBET-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 320.27, ALogP 3.76, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): CC1CN=C(Nc2cccc3ccccc23)S1
InChIKey: QXBHTSCSNCJFDH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 242.35, ALogP 3.74, HBA 3, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN1C(=O)C(C)N=C(c2ccccc2F)c2cc(Cl)ccc21
InChIKey: TXJQAEGIEDWXFX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 473.94, ALogP 6.22, HBA 4, HBD 0, PSA 58.7, QED 0.35
Compound (SMILES): CCOC(=O)CSc1nnc(CSc2nc(O)c3c4c(sc3n2)CCCC4)n1-c1ccccc1
InChIKey: VKNPWYCLHYVCPC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.67, ALogP 4.8, HBA 11, HBD 1, PSA 103.02, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCSc2ccccn2)cc1
InChIKey: JIQPPVAPGMVEDB-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 351.45, ALogP 2.11, HBA 5, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): CN(c1ccccc1)C(c1ccc(F)cc1)c1nnnn1CC1CCCO1.Cl
InChIKey: JOOKGOIDKKMSDI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 3.22, HBA 6, HBD 0, PSA 56.07, QED 0.67
Compound (SMILES): O=C(Nc1nc[nH]n1)c1ccccc1O
InChIKey: MZZYGYNZAOVRTG-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 204.19, ALogP 0.76, HBA 4, HBD 3, PSA 90.9, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIKey: DXCJPVMSHPSMOJ-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 335.75, ALogP 4.21, HBA 4, HBD 2, PSA 93.5, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C
InChIKey: VMBOCMMBCXYKOC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.81, ALogP 3.04, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)C32)cc1
InChIKey: NCWZIVGNXOOUHR-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.46, ALogP 5.04, HBA 3, HBD 0, PSA 46.5, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)C3C4CCC(C4)C3C2=O)cc1Cl
InChIKey: UZFWYYBJRMHIEX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.94, ALogP 4.23, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)C1COc2ccccc2O1
InChIKey: UJQWTYBGEWAHFC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 307.29, ALogP 1.83, HBA 7, HBD 1, PSA 103.59, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1cccc(Br)c1
InChIKey: MRHZJJHVJUUOJT-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 394.27, ALogP 3.37, HBA 5, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc(N(C)C)cc1)c1c(OC)cc(OC)c2c(-c3ccccc3)cc(=O)oc12
InChIKey: NRIDAGPTUBROCN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 2739.12 nM (pChEMBL 5.559999942779541)
Descriptors: MW 528.65, ALogP 5.93, HBA 6, HBD 0, PSA 72.22, QED 0.24
Compound (SMILES): CCOC(=O)CC1(C)SC(NC(C)=O)=NN1C(C)=O
InChIKey: BGQRRQSEQJFTJN-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 287.34, ALogP 0.66, HBA 6, HBD 1, PSA 88.07, QED 0.77
Compound (SMILES): CN1/C(=C\C(=O)Nc2ccc(Br)cc2)C(C)(C)c2ccccc21
InChIKey: XDMWKFOUIVOEDL-ATVHPVEESA-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 371.28, ALogP 4.7, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1SN1CCOCC1
InChIKey: OPGVYCMZBAGJPD-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 240.28, ALogP 1.93, HBA 5, HBD 0, PSA 55.61, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccsc1
InChIKey: QJKNCYMVAPBLOZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase assessed as p-nitrophenol formation preincubated for 30 mins followed by p-nitrophenyl-beta-D-glucuronide addition by spectrophotometric method
Measurement: IC50 = 47160 nM (pChEMBL 4.329999923706055)
Descriptors: MW 252.29, ALogP 1.55, HBA 4, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccccc3)C2)c1
InChIKey: YOMNXMSOTCCXCA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.47, ALogP 2.93, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)cc(-n2cc(O)c(C(=O)OCC)n2)c1
InChIKey: ZBORQOLOIKMONX-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 376.37, ALogP 2.11, HBA 9, HBD 1, PSA 116.95, QED 0.58
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cnccn1
InChIKey: HDCVYPKOQQHUOW-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 472.53, ALogP 4.56, HBA 9, HBD 1, PSA 107.96, QED 0.26
Compound (SMILES): C=CCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIKey: XMFCRGZKGLVMKD-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 365.39, ALogP 2.58, HBA 6, HBD 1, PSA 94.19, QED 0.54
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: VLTFUABQWJQXOS-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 410.35, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc2c(NCc3ccccn3)ncnc21
InChIKey: DFZGSAYPONLNOJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.79, ALogP 3.07, HBA 7, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1cccs1)c1ccc(C(=O)OC)cc1
InChIKey: YHWFKGRHVXBCSC-CXUHLZMHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.58, ALogP 5.08, HBA 5, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1F
InChIKey: BCXLEBYXVNKHMA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.47, ALogP 2.23, HBA 7, HBD 1, PSA 119.08, QED 0.47
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccncc2)c1
InChIKey: DWHKITNSIJVTQF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 255.28, ALogP 2.08, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccco4)C(=O)C3=CO2)cc1
InChIKey: KZTBCSFQVFKLLO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.26, ALogP 3.96, HBA 7, HBD 0, PSA 92.04, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIKey: YEYDYIJRNDRBMD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 419.38, ALogP 4.22, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: ZXXPCZJLWGPCBK-IZZDOVSWSA-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 356.84, ALogP 5.01, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): Oc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: BEKCYTFOMFBKPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.44, ALogP 4.53, HBA 5, HBD 1, PSA 63.31, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2C)c1
InChIKey: RTFHNTOMGOWHKP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.56, ALogP 3.22, HBA 7, HBD 1, PSA 79.8, QED 0.6
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(OC)c1O
InChIKey: GOXBBIMCZQLBKU-YBEGLDIGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 3.78, HBA 5, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C
InChIKey: DJTGGIYZQHHLGJ-RTBURBONSA-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 417.57, ALogP 3.88, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2)c(C(C)C)cc1O
InChIKey: KXWYLQAIPQJIPG-MDZDMXLPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen assay for S1P4 antagonists: Fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1510, AID1524, AID1692, AID1853, AID2332, AID489009, AID489017]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 295.38, ALogP 4.48, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(N2C3=C(CC4=C2CC(C)(C)CC4=O)C(=O)CC(C)(C)C3)cc1
InChIKey: ZTYBOLHMYUNYAF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 379.5, ALogP 5.19, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2ccco2)C3c2ccc(OC)c(OC)c2)cc1OC
InChIKey: BSCATFIPBFAAQT-XDJHFCHBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 502.57, ALogP 5.75, HBA 7, HBD 0, PSA 82.73, QED 0.41
Compound (SMILES): O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: VXYMRKYTZIUXAG-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 458.82, ALogP 5.86, HBA 4, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccco1
InChIKey: KKPUQXQZIFTATQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.87, ALogP 4.05, HBA 4, HBD 2, PSA 57.51, QED 0.81
Compound (SMILES): Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccncc3)ccc12
InChIKey: IULPQALWRPXAAG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.41, ALogP 5.09, HBA 6, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(C)cc4)n3N2C(C)=O)cc1OC
InChIKey: LFWHLISNMRVWNJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.52, ALogP 3.82, HBA 8, HBD 0, PSA 86.55, QED 0.58
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: NYJFWCJPGGMXFZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.3, ALogP 2.22, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CC[n+]1ccc(C)c2cc(P(=O)(c3ccccc3)c3ccccc3)ccc21.[I-]
InChIKey: BICUXYFBHHKUJP-UHFFFAOYSA-M
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  9730 nM (pChEMBL 5.01200008392334)
Descriptors: MW 372.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.95, QED 0.39
Compound (SMILES): O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: JROZBVPBTMTIPB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.49, ALogP 5.38, HBA 7, HBD 1, PSA 90.25, QED 0.41
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1
InChIKey: UKSDIBCTABSJOG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.39, ALogP 3.61, HBA 6, HBD 2, PSA 93.19, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: LNLUUHHZBFYLCF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.22, ALogP 4.14, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1NCC1CC1
InChIKey: XYTGCOQWQYPXQL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.47, ALogP 4.11, HBA 6, HBD 1, PSA 60.68, QED 0.68