lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIKey: PUBBACSELGMXAD-ARDXNMSASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.48, ALogP 3.45, HBA 5, HBD 1, PSA 72.69, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N/N=c2\sc3ccccc3n2C)cc1
InChIKey: XAMNTWQBSKSGME-VLGSPTGOSA-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 297.38, ALogP 2.79, HBA 4, HBD 1, PSA 46.39, QED 0.73
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccoc2C)c1C
InChIKey: FVDNYVCGSZCVJN-OVCLIPMQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.32, ALogP 2.19, HBA 5, HBD 1, PSA 72.42, QED 0.69
Compound (SMILES): COC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1
InChIKey: CGTFXNBFQHOWCW-DHDCSXOGSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 44610 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.26, ALogP 2.19, HBA 6, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)/C(CN(C)C)=N\O)cc1
InChIKey: DPBKANMJFYIJGC-KAMYIIQDSA-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 235.29, ALogP 1.33, HBA 4, HBD 2, PSA 64.93, QED 0.47
Compound (SMILES): C=CCc1cc(/C=N\NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc(OC)c1O
InChIKey: SGUUPJJXEFJZCN-DICXZTSXSA-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 510.62, ALogP 4.25, HBA 9, HBD 2, PSA 119.07, QED 0.15
Compound (SMILES): CCCn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JTOBARHDOQBEIW-SNOGGGIRSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.43, ALogP 2.33, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIKey: NLZRIDQQYQHPRR-OPEKNORGSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 436.82, ALogP 5.28, HBA 6, HBD 1, PSA 68.63, QED 0.42
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccco1
InChIKey: ZDKVWSSLOJIXBO-NTEUORMPSA-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 276.36, ALogP 3.09, HBA 6, HBD 1, PSA 56.21, QED 0.69
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(OC)ccc21
InChIKey: YHJFTYBQHULFEO-MRCUWXFGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.46, ALogP 2.64, HBA 8, HBD 0, PSA 88.35, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1ccccc1C
InChIKey: SSPNMTUZBSDUBV-ZVBGSRNCSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.28, ALogP 2.79, HBA 5, HBD 3, PSA 115.04, QED 0.46
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: DDXYTIBHNLIZKR-SKLSXVDLSA-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 = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 393.44, ALogP 3.8, HBA 7, HBD 1, PSA 77.98, QED 0.51
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2OCc2ccccc2Cl)n1
InChIKey: USFRPEBGTWEWGP-ZMOGYAJESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.9, ALogP 4.5, HBA 7, HBD 0, PSA 70.12, QED 0.43
Compound (SMILES): CCCCC/N=C\c1c(C)nn(-c2nc3ccccc3s2)c1O
InChIKey: URKDTOYPAAPWEP-WQRHYEAKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.44, ALogP 4.11, HBA 6, HBD 1, PSA 63.3, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(OC(=O)c2ccco2)cc1
InChIKey: IVPPHRQVKUJUTN-HEHNFIMWSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.41, ALogP 3.92, HBA 8, HBD 1, PSA 107.56, QED 0.45
Compound (SMILES): C/C(=N\Cc1ccco1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: DKRJZKNQIJHILQ-LSHDLFTRSA-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 406.39, ALogP 4.81, HBA 7, HBD 1, PSA 76.44, QED 0.49
Compound (SMILES): CC1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1
InChIKey: RIMRNXMVSDACQM-CAOOACKPSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.37, ALogP 3.32, HBA 4, HBD 1, PSA 68.59, QED 0.88
Compound (SMILES): CC(/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C\c1ccco1
InChIKey: IGJBIFXIBPENKI-KMCODNHSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.37, ALogP 0.23, HBA 9, HBD 1, PSA 116.42, QED 0.51
Compound (SMILES): CCCCNc1cc(=O)oc2ccccc12
InChIKey: YPFALCOQVSMNOG-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 217.27, ALogP 3.01, HBA 3, HBD 1, PSA 42.24, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc2c(ccc3ccccc32)o1
InChIKey: CQVPZKJPQNVULX-CIAFOILYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.33, ALogP 3.74, HBA 4, HBD 1, PSA 67.49, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1
InChIKey: AEBRISHMYAJCFN-ZVHZXABRSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35878 nM (pChEMBL 4.445000171661377)
Descriptors: MW 448.44, ALogP 3.63, HBA 7, HBD 2, PSA 132.16, QED 0.31
Compound (SMILES): Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: FTSQGEWZFGNMEQ-CXUHLZMHSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.36, ALogP 4.16, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(=O)/C=C(\O)c2cc(OC)ccc2OC)c1
InChIKey: LOFOBAYNJZEHOX-WJDWOHSUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.39, ALogP 2.83, HBA 7, HBD 2, PSA 103.32, QED 0.41
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)c1sccc1C
InChIKey: FVHSLMNLIWDGMY-OQLLNIDSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.35, ALogP 3.13, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)c1
InChIKey: NBDFCTWILRCDQF-YBFXNURJSA-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 353.77, ALogP 4.15, HBA 6, HBD 1, PSA 93.31, QED 0.32
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1C
InChIKey: GZDXQLGJOMHQAV-VLGSPTGOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.48, ALogP 2.39, HBA 6, HBD 1, PSA 85.56, QED 0.89
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)COc1ccc(C)c(C)c1
InChIKey: GWBMSZQBAITKJR-MNUZTDEHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.37, ALogP 3.48, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(N)cc1
InChIKey: LYFFIFREZKAHKB-QRQIAZFYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.47, ALogP 5.23, HBA 5, HBD 2, PSA 76.19, QED 0.28
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: PFUIZHAZQWAOBU-ATJXCDBQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 510.02, ALogP 3.52, HBA 8, HBD 1, PSA 120.82, QED 0.41
Compound (SMILES): C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: PZOIITKXNSPDLC-PCLIKHOPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.44, ALogP 4.95, HBA 7, HBD 1, PSA 106.2, QED 0.27
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(C)nc2)c1O
InChIKey: VDATZBGSCQQICH-CAOOACKPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.3, ALogP 1.78, HBA 7, HBD 2, PSA 126.95, QED 0.49
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)cc1)N1CCOCC1
InChIKey: MNHGSIUSDLWUBY-NTEUORMPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 7992 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.78, ALogP 1.88, HBA 3, HBD 1, PSA 36.86, QED 0.51
Compound (SMILES): CC(C)(C)/C(O)=C\C(=N)/C=C/c1ccccc1
InChIKey: PLBMIKOKZIVIMR-NKEVBBODSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.32, ALogP 4.21, HBA 2, HBD 2, PSA 44.08, QED 0.59
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnnn1-c1ccc(C)cc1
InChIKey: JJFXFYXVKYVMGR-VDWIOVNSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 2.44, HBA 8, HBD 2, PSA 111.47, QED 0.38
Compound (SMILES): C/C(=N\N=c1/sc2ccccc2n1C)c1ccccn1
InChIKey: GNSNNRDISOSMCP-YKCMSPLYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 282.37, ALogP 2.96, HBA 5, HBD 0, PSA 42.54, QED 0.53
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccn2)c1
InChIKey: HMHKILCAAYJLPV-CXUHLZMHSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 300.34, ALogP 2.1, HBA 4, HBD 3, PSA 86.61, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CC/C2=N\OC(=O)c1cccc(C)c1
InChIKey: PVQCJIYGGABACM-HTXNQAPBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.34, ALogP 3.51, HBA 4, HBD 0, PSA 47.89, QED 0.64
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccccn2)c1
InChIKey: ZSURWDPNKHXGIP-LICLKQGHSA-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 295.37, ALogP 2.82, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1
InChIKey: YNWHVTYIJQEYIQ-AFUMVMLFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.45, ALogP 2.25, HBA 7, HBD 3, PSA 130.1, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GQLFHUGCTQKRQK-JUYFWRJUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 601.56, ALogP 0.28, HBA 16, HBD 0, PSA 197.85, QED 0.1
Compound (SMILES): CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: BHXMPTXKOCFDDC-GZTJUZNOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.28, ALogP 2.83, HBA 4, HBD 1, PSA 61.77, QED 0.64
Compound (SMILES): COc1c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cccc1[N+](=O)[O-]
InChIKey: IUDQATIVRFMJIB-PXLXIMEGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.51, ALogP 3.22, HBA 10, HBD 1, PSA 121.91, QED 0.39
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccccc3F)nc(-c3ccccc3)c2c1
InChIKey: MCRHAWAHRVOUOI-ZVHZXABRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.4, ALogP 5.19, HBA 4, HBD 1, PSA 50.17, QED 0.4
Compound (SMILES): CC(C)c1ccc(/C=C2\CC/C(=C\C=N\N(C)C)C2=O)cc1
InChIKey: KVIWVTPHLAEZCT-CUDQDEBJSA-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 296.41, ALogP 4.03, HBA 3, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): C/C(=N\Nc1ccccn1)c1ccc(C(C)C)cc1
InChIKey: GDYPXRJCDWSIJK-QGOAFFKASA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.35, ALogP 4.04, HBA 3, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): CN(C)/C=N/c1ncc2c3ccccc3n(Cc3ccccc3)c2c1C#N
InChIKey: PKNSWMQXHXFPHY-MFKUBSTISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.43, ALogP 4.33, HBA 4, HBD 0, PSA 57.21, QED 0.41
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1
InChIKey: DHOLMHFYXLBMEV-WZPIMRLYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 7316.61 nM (pChEMBL 5.139999866485596)
Descriptors: MW 365.42, ALogP 4, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)c1
InChIKey: CQAZDAVDFAYGFS-XDHOZWIPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.4, ALogP 4.18, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): CCNC(=S)N/N=C/c1cccs1
InChIKey: ZAHRLVBYQPAUMY-UXBLZVDNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.57, HBA 3, HBD 2, PSA 36.42, QED 0.45
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)s1
InChIKey: LQSDXNBXDNMXFJ-ZMOGYAJESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.57, ALogP 4.31, HBA 7, HBD 1, PSA 76.35, QED 0.21
Compound (SMILES): Clc1ccc(N/N=C/c2cccs2)nn1
InChIKey: MKWRCDZPGOWOMA-IZZDOVSWSA-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 238.7, ALogP 2.64, HBA 5, HBD 1, PSA 50.17, QED 0.66
Compound (SMILES): COc1ccc(/C=C\C(=O)Oc2cccc(/C=N/NC(=O)Cc3ccc(OC)c(OC)c3)c2)cc1
InChIKey: KRIDZBOWGBVGKR-XTDLKOJISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.51, ALogP 4.02, HBA 7, HBD 1, PSA 95.45, QED 0.16
Compound (SMILES): COc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1ccccc1
InChIKey: GXMQVHBXYDODHC-YBFXNURJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 354.44, ALogP 3.35, HBA 7, HBD 1, PSA 61.53, QED 0.54
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(Cl)cc3)c2O)cc1
InChIKey: APCKIOGGMRCAPN-LGJNPRDNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.95, ALogP 3.89, HBA 9, HBD 2, PSA 131.59, QED 0.37
Compound (SMILES): O=C1CCCC/C1=C\Nc1ccccc1C(=O)O
InChIKey: WHUMOBXATILIPN-MDZDMXLPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.28, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc([N+](=O)[O-])cc2)n1C
InChIKey: IAQVBWXRZHNXAM-OQLLNIDSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.36, ALogP 2.89, HBA 7, HBD 1, PSA 85.35, QED 0.38
Compound (SMILES): O=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(O)cc1
InChIKey: KUVJQGXJIDUGRO-DJKKODMXSA-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  73970 nM (pChEMBL 4.13100004196167)
Descriptors: MW 366.2, ALogP 3.18, HBA 4, HBD 3, PSA 90.79, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)cc1
InChIKey: PGAJZCMWOLHAGZ-SRZZPIQSSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 190.97 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.39, ALogP 4.15, HBA 6, HBD 1, PSA 85.35, QED 0.43
Compound (SMILES): Cc1cc(O)nc(N/N=C/CCc2ccccc2)n1
InChIKey: DUEVNRVNYLKDSP-OQLLNIDSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.31, ALogP 2.52, HBA 5, HBD 2, PSA 70.4, QED 0.64
Compound (SMILES): CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: IHWZSOPQKAKEDH-CIAFOILYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.48, ALogP 2.83, HBA 4, HBD 3, PSA 74.75, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C(O)c2ccc(Br)cc2)cc1
InChIKey: VCYRHVNPKLXAON-YBFXNURJSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.25, ALogP 2.7, HBA 4, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): C=CCc1ccccc1OCC(=O)N/N=C/c1ccccc1OCC
InChIKey: YBICWEYHFIQRRT-KGENOOAVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.41, ALogP 3.34, HBA 4, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): COc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1
InChIKey: BAQAZTAUSADEMZ-KEBDBYFISA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 398.38, ALogP 1.81, HBA 7, HBD 2, PSA 134.37, QED 0.43
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C(=O)c2ccc(OC)cc2)cc1
InChIKey: YOJUENDZNPYIBZ-HQPXJFEFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 580.67, ALogP 6.43, HBA 8, HBD 0, PSA 85.19, QED 0.22
Compound (SMILES): Fc1cnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)nc1N1CCOCC1
InChIKey: KNAVMZLTCICDAB-FOKLQQMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.28, ALogP 3.92, HBA 7, HBD 1, PSA 75.78, QED 0.47
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCc2c[nH]c3ccccc23)cc1
InChIKey: TYBXARLGCUQDBF-LPYMAVHISA-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 334.42, ALogP 3.32, HBA 3, HBD 2, PSA 60.49, QED 0.54
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: OEXIUQJDPBPGDT-WQEBFIPHSA-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 481.45, ALogP 3.19, HBA 9, HBD 3, PSA 177.07, QED 0.19
Compound (SMILES): COc1ccc(/C=N/Nc2nncc3ccccc23)c(OC)c1
InChIKey: PGOFUKVCMMBRQA-YBFXNURJSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.34, ALogP 3.09, HBA 6, HBD 1, PSA 68.63, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CN3CCc4cc(OC)c(OC)cc4C3C)c2)cc1
InChIKey: SBTSQJHBPVGNKB-OCSSWDANSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.6, ALogP 4.6, HBA 7, HBD 1, PSA 81.62, QED 0.34
Compound (SMILES): CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC
InChIKey: KZLHZWRVFZCUEX-PXLXIMEGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.51, ALogP 2.93, HBA 9, HBD 1, PSA 88, QED 0.52
Compound (SMILES): CC(/C=N/NC(=O)c1ccncc1)=C\c1ccc(C(C)C)cc1
InChIKey: BGXICZQLJUQGEJ-XLLHXKPXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.4, ALogP 4.02, HBA 3, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cccc(Br)c3)ccc21
InChIKey: UOCZDMGNLYSGJH-VXLYETTFSA-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 387.24, ALogP 2.4, HBA 5, HBD 1, PSA 68.39, QED 0.55
Compound (SMILES): CSCCC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)N1C(=O)c2ccccc2C1=O
InChIKey: NBXSYKFEHWPSFM-CYVLTUHYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.48, ALogP 3.77, HBA 6, HBD 2, PSA 110.08, QED 0.36
Compound (SMILES): COc1cc(/C=N/O)ccc1OCc1ccc(Cl)cc1
InChIKey: GOJBOTXFJSHHLA-RQZCQDPDSA-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 291.73, ALogP 3.74, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): Fc1ccc(N/N=C(/c2ccccc2)c2ccccn2)cc1
InChIKey: IIJTXOFLNVEDMM-PYCFMQQDSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.33, ALogP 4.09, HBA 3, HBD 1, PSA 37.28, QED 0.58
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccnc1
InChIKey: DPLOYQNHJURRKD-OBGWFSINSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 3.45, HBA 5, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): CN(C)/C=N/c1nc2nccc(-c3cccnc3)n2n1
InChIKey: RKXOWUFELIHQEL-CXUHLZMHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.3, ALogP 1.41, HBA 6, HBD 0, PSA 71.57, QED 0.53
Compound (SMILES): COc1ccc(/N=C2\SC(C(=O)Nc3ccc4c(c3)OCO4)CC(=O)N2C)cc1
InChIKey: XVRHLVRBGIFJOU-XDOYNYLZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.46, ALogP 3.01, HBA 7, HBD 1, PSA 89.46, QED 0.83
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)[C@H]3C[C@@H]3c3ccccc3)c(Cl)nc2c1
InChIKey: UBZOBCIMZVYIEI-ZRNXJCNUSA-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 363.85, ALogP 4.45, HBA 3, HBD 1, PSA 54.35, QED 0.42
Compound (SMILES): COc1ccc2nc(/N=C\N(C)C)sc2c1
InChIKey: BPQXVNLXHZYSPG-GHXNOFRVSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.31, ALogP 2.53, HBA 4, HBD 0, PSA 37.72, QED 0.61
Compound (SMILES): COC(=O)c1cc(Br)ccc1-c1ccc(/C=N/n2nnnc2N)o1
InChIKey: RLRMMAQSZVIICE-REZTVBANSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.19, ALogP 1.95, HBA 9, HBD 1, PSA 121.42, QED 0.53
Compound (SMILES): CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C
InChIKey: FVGBVZPZELYCND-RQZCQDPDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.42, ALogP 2.76, HBA 6, HBD 0, PSA 58.03, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccco1)n2CCOC
InChIKey: PTOWRAOAPSZNLK-HNENSFHCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.42, ALogP 2.86, HBA 7, HBD 0, PSA 83.03, QED 0.62
Compound (SMILES): COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc(Cl)cc1
InChIKey: HXFBAUIAPYECJG-FYJGNVAPSA-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 360.84, ALogP 3.59, HBA 5, HBD 0, PSA 43.29, QED 0.74
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIKey: DXSXAUJWIKKAHN-JRADPHPPSA-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 = 9261.57 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.35, ALogP 3.81, HBA 8, HBD 2, PSA 116.02, QED 0.33
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2ccccc2)s1
InChIKey: OSHFXNMYWNMAMI-MRCUWXFGSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.42, ALogP 2.71, HBA 8, HBD 0, PSA 79.12, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=N/NC(=O)c2cc3ccccc3o2)o1
InChIKey: XPTCAERUJHIROD-YDZHTSKRSA-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 388.38, ALogP 4.24, HBA 6, HBD 1, PSA 94.04, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)c1
InChIKey: KCNVABCHNAWYPA-QOCHGBHMSA-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 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(OC)ccc21
InChIKey: JRVBSVVWLCMZAI-DQSJHHFOSA-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 551.65, ALogP 3.37, HBA 8, HBD 0, PSA 107.27, QED 0.34
Compound (SMILES): Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1
InChIKey: MHKCQMPQYINNOE-ZMOGYAJESA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.46, ALogP 3.7, HBA 7, HBD 2, PSA 111.33, QED 0.51
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C/C1=C(O)c2ccccc2CC1
InChIKey: YVQWRSIXCPHLGE-YBFXNURJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 4.52, HBA 4, HBD 1, PSA 75.73, QED 0.51