lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)c2cc(C(C)C)on2)c(OC)cc1Cl
InChIKey: NQKWRELILZFNQJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 324.76, ALogP 3.72, HBA 5, HBD 1, PSA 73.59, QED 0.91
Compound (SMILES): Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: BKTVAGCHZGSVFM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.37, ALogP 3.64, HBA 4, HBD 1, PSA 72.3, QED 0.87
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NC(=O)NCc1ccco1
InChIKey: HEDBGTSQVYBAMV-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8383 nM (pChEMBL 5.079999923706055)
Descriptors: MW 452.47, ALogP 3.18, HBA 8, HBD 2, PSA 114.94, QED 0.41
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3cc4ccccc4o3)cc12
InChIKey: AQJOZSBVEFLZGH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.41, ALogP 3.68, HBA 6, HBD 2, PSA 93.82, QED 0.52
Compound (SMILES): CCOc1ccc2nc(N3C(=O)/C(=C/c4ccccc4)NC3=S)sc2c1
InChIKey: NFXVSRUNUUUPQI-GDNBJRDFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIKey: ZLBAFSRLCMRLIC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.5, ALogP 2.96, HBA 9, HBD 1, PSA 145.15, QED 0.36
Compound (SMILES): C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1
InChIKey: WIVWICYGVNXNIH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.42, ALogP 3.06, HBA 4, HBD 1, PSA 41.05, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)ccc12
InChIKey: OPBXSGXOIUKMES-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.45, ALogP 3.92, HBA 5, HBD 0, PSA 68.98, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C)cc5)ccc4o3)cc2)cc1
InChIKey: HESGVZKIEKDRPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 533.63, ALogP 5.71, HBA 6, HBD 2, PSA 118.37, QED 0.28
Compound (SMILES): N=C(NOC(=O)c1ccccc1)c1ccccn1
InChIKey: AVIVHVXKBBXBMQ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 11888 nM (pChEMBL 4.920000076293945)
Descriptors: MW 241.25, ALogP 1.77, HBA 4, HBD 2, PSA 75.07, QED 0.48
Compound (SMILES): COc1cccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)c5ccccc5Cl)C4)nc32)c1
InChIKey: CYBMUTHJOSTTOV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.94, ALogP 3.66, HBA 8, HBD 1, PSA 106.26, QED 0.47
Compound (SMILES): Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccc2c(c1)OCO2
InChIKey: WOLZFGWIQVCIDK-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 386.86, ALogP 4.68, HBA 5, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): O=C(CN1CCCCC1)Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: OLPKLGUZRQMJNM-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 386.5, ALogP 4.35, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): NC(=O)c1cc2c3ccccc3ccn2c1-c1ccccc1
InChIKey: UZXDPDNFVGMTNW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.33, ALogP 3.86, HBA 2, HBD 1, PSA 47.5, QED 0.6
Compound (SMILES): CN1CCN(C(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)o2)CC1
InChIKey: URYQGEHNTLJGCY-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 356.47, ALogP 3.54, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): COc1ccccc1Nc1nc2c(s1)CCC2
InChIKey: CZNGCIREEDNKQO-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 246.33, ALogP 3.38, HBA 4, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): O=C1N=C(NS(=O)(=O)Cc2ccccc2)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: SAGUUULXVVCYMQ-PFONDFGASA-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 = 67200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 399.45, ALogP 2.1, HBA 5, HBD 2, PSA 104.7, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc(C#N)cc4)nc3c2)cc1
InChIKey: JPNMQZBMYPGKDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.48, ALogP 3.82, HBA 6, HBD 2, PSA 117.1, QED 0.46
Compound (SMILES): CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1
InChIKey: DJEWTHPWHALYFT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.42, ALogP 2.54, HBA 6, HBD 1, PSA 63.69, QED 0.93
Compound (SMILES): O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1)c1ccccc1
InChIKey: LJYSHLYMYQNADO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 546.67, ALogP 5.72, HBA 7, HBD 1, PSA 111.02, QED 0.29
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(OC)ccc1OC
InChIKey: CKSOZQUCOUPTJG-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.34, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)N2CCc3ccccc32)cc1
InChIKey: GOARQAIUWMZDRT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 252.32, ALogP 3.59, HBA 1, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: ZFBNEONZIBBYDW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7899 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.47, ALogP 3.47, HBA 7, HBD 2, PSA 104.29, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(C)c(-c3ccccc3)s2)cc1
InChIKey: CXQRHTROIXULGA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.4, ALogP 4.87, HBA 4, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): Cc1nc2cc(NCc3nc4ccccc4n3Cc3ccccc3)ccc2n1C
InChIKey: UWXAGEXYGQYYBP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.48, ALogP 4.89, HBA 5, HBD 1, PSA 47.67, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccs3)o2)c(C)n1-c1ccccc1
InChIKey: ARHXSNGBUBHGRR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.51, ALogP 5.18, HBA 7, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: IWSCRHCKSMAHNO-VVGDYKIKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.32, ALogP 2.5, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccc(/C=C2/C=C(C)OC2=O)o1
InChIKey: PWZJTGPYFXAKIY-BENRWUELSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.3, ALogP 3.8, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccc(Cl)cc3)ccc21
InChIKey: ZSLLGQIIRYZCIT-ZROIWOOFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.78, ALogP 3.59, HBA 4, HBD 0, PSA 50.72, QED 0.53
Compound (SMILES): Cl.OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCc2ccccc2C1
InChIKey: JGLQFGYYRUKNRX-UHFFFAOYSA-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 agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 442.39, ALogP 5.52, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1Cl
InChIKey: BCTGNAOVRTWBHY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.82, ALogP 4.28, HBA 5, HBD 1, PSA 89.25, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: ZFBGQOLXKQLHAG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.47, ALogP 3.02, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): COC(=O)c1ccc(-c2nc3cc(Cl)c(N)cc3s2)cc1
InChIKey: JKSOIBPHRQWUFF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.79, ALogP 3.99, HBA 5, HBD 1, PSA 65.21, QED 0.57
Compound (SMILES): CN(C)C=O.Oc1cccc2c(NC(S)=Nc3ccc(OC(F)F)cc3)cccc12
InChIKey: JJHVPEDBPMWLQL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.48
Compound (SMILES): CC1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1
InChIKey: RZJTYSAZYMRSHE-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 388.31, ALogP 4.9, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: WEYDOFUEQCRNJY-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 394.52, ALogP 5.38, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): CCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O
InChIKey: BMIGFBWWFBQMBL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.53, ALogP 3.98, HBA 8, HBD 0, PSA 83.19, QED 0.31
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: HIVWZGAUBWTWOS-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn7) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 > 83293 nM (pChEMBL 4.078999996185303)
Descriptors: MW 517.01, ALogP 5.96, HBA 4, HBD 2, PSA 95.16, QED 0.29
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCC3)sc21
InChIKey: GIUZJWUZXLOLKB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 > 6190 nM (pChEMBL 5.208000183105469)
Descriptors: MW 402.95, ALogP 4.17, HBA 5, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)o1
InChIKey: IIGVCNRPSBBZCF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.38, ALogP 4.94, HBA 3, HBD 0, PSA 28.74, QED 0.69
Compound (SMILES): CCc1ccccc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: DZXIBQMNEDTISW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.43, ALogP 4.2, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccco2)cc1
InChIKey: ZDEZEPUNRRREQN-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 244.25, ALogP 2.27, HBA 4, HBD 2, PSA 75.32, QED 0.48
Compound (SMILES): Clc1ccc(OCCSc2ncccn2)c(Br)c1
InChIKey: MSVBXLUEPIYGMR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 345.65, ALogP 4.06, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1
InChIKey: FCIKHIRFFGJVGM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.35, ALogP 3.82, HBA 4, HBD 1, PSA 69.12, QED 0.75
Compound (SMILES): CC(C)=CC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: XQSQSSKBPGOFTB-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 281.36, ALogP 4.17, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCOC(=O)c1snc(C(=O)NC2CCCCC2)c1N
InChIKey: FBUJSKXPEAGQDF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.38, ALogP 1.96, HBA 6, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): COc1ccccc1[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: MMJYDZDJSXDZSV-ISKFKSNPSA-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 459.48, ALogP 4.19, HBA 6, HBD 0, PSA 71.44, QED 0.57
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)c3ccccc3n4CC)n2N)cc1
InChIKey: ZFHAAXFBWXJZLZ-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 486.6, ALogP 4.92, HBA 8, HBD 2, PSA 99.99, QED 0.24
Compound (SMILES): CCCCn1nnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n1
InChIKey: XXOGWNUGIIWMBH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.27, ALogP 4.25, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): Sc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: IIPXKZSQUBMCAG-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 = 7954 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.32, ALogP 2.88, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): Oc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIKey: XVUVVFWKJOVPBV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.38, ALogP 5.25, HBA 2, HBD 1, PSA 33.12, QED 0.49
Compound (SMILES): CCc1cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)sc2s1
InChIKey: UOAYHSHJJFSNHM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.54, ALogP 4.48, HBA 4, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): Cc1ccc2nc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1
InChIKey: IJDUUULVTIQJGG-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  52700 nM (pChEMBL 4.2779998779296875)
Descriptors: MW 478.6, ALogP 4.11, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): Nc1ccc(O)cc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: QRWRLHOAMQPYCF-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.4, ALogP 2.92, HBA 5, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1nc2ccccc2[nH]1
InChIKey: CNXPXYYJQNDCLC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4096 nM (pChEMBL 5.389999866485596)
Descriptors: MW 403.36, ALogP 3.92, HBA 6, HBD 1, PSA 105.96, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccco3)n2)cc1
InChIKey: KCHAKOYZRNLBPU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.57, ALogP 5.36, HBA 7, HBD 1, PSA 88.15, QED 0.36
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCCN(C)C)cc(C)nc21
InChIKey: FRCBPVYVBMBMGR-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.42, ALogP 2.57, HBA 6, HBD 1, PSA 58.35, QED 0.73
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccco1
InChIKey: CZOLJPVMCCCRAX-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 14379 nM (pChEMBL 4.840000152587891)
Descriptors: MW 223.3, ALogP 2.48, HBA 5, HBD 1, PSA 43.85, QED 0.81
Compound (SMILES): CN1C(=O)C(Cc2ccsc2)C(=O)N(C)C1=O
InChIKey: JESIRJGIXICFGL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 3655 nM (pChEMBL 5.440000057220459)
Descriptors: MW 252.29, ALogP 0.96, HBA 4, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1nnc(SCC(=O)NCc2ccco2)o1
InChIKey: DGFNGSMGHPFNGO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.45, ALogP 3.45, HBA 6, HBD 2, PSA 96.95, QED 0.48
Compound (SMILES): Fc1cccc(F)c1/C=C/c1ccc2ccccc2n1
InChIKey: WSACSADFZCIBQG-ZHACJKMWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.28, ALogP 4.68, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCN(c5ccccc5)CC4)ncnc3c2c1
InChIKey: SYOWPIWWSKIYGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.4, ALogP 3.58, HBA 4, HBD 1, PSA 48.05, QED 0.6
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1Cl
InChIKey: AOLLHGYQIPWYEK-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 343.75, ALogP 3.51, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc1
InChIKey: UDUOQIBXCLKBGF-AUWJEWJLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.92, ALogP 5.05, HBA 6, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1
InChIKey: GOYXMRWLLJEHAV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Cell-Based Assay: The assay involves using a cell line that expresses the NR1 subunit together with either NR2C or NR2D. These cell lines can be prepared by transfecting a cell line with an appropriate vector that includes the DNA encoding the NR2C or NR2D receptors. One suitable cell line is BHK-1 (Syrian hamster kidney BHK-21 is a subclone (clone 13) of the parental line established from the kidneys of five unsexed, one-day-old hamsters in 1961).The NR2D receptor cDNA has also been cloned, for example, in 293T cells (Glover et al., Interaction of the N-Methyl-D-Aspartic Acid Receptor NR2D Subunit with the c-Abl Tyrosine Kinase*, J. Biol. Chem., Vol. 275, Issue 17, 12725-12729, Apr. 28, 2000). The cDNA for NR2D is also described in this reference.An NR2D cDNA (clone designation pNR2D422) is also disclosed in Arvanian, et al., Viral Delivery of NR2D Subunits Reduces Mg2+ Block of NMDA Receptor and Restores NT-3-Induced Potentiation of AMPA-Kainate Responses in Maturing Rat Motoneurons, J Neurophysiol 92: 2394-2404, 2004.The cDNA for the NR2C is described, for example, in Lin, Y. J., Bovetto, S, Carver, J. M., and Giordano, T., Cloning of the cDNA for the human NMDA receptor NR2C subunit and its expression in the central nervous system and periphery, Molecular Brain Research, 1996, vol. 43, no 1-2, pp. 57-64 (41 ref.). Lin et al. describe several overlapping cDNA clones containing 3995 nucleotides of the human 2C NMDA receptor subunit (NR2C) that were isolated from human hippocampal and cerebellar cDNA libraries. The predicted protein sequence is 1233 amino acids long. Lin et al. noted that readily detectable levels of NR2C are present in the hippocampus, amygdala, caudate nucleus, corpus callosum, subthalamic nuclei and thalamus, as well as the heart, skeletal muscle and pancreas, demonstrating a widespread expression pattern of the NR2C gene, both in the CNS and in the periphery.In one embodiment, the high throughput bioassay uses commercially-available BHK-21 cell lines expressing NR1 under control of the Tet-On system (Clontech) (Hansen et al (2008), and which constitutively express either NR2C or NR2D. FIG. 4A illustrates vector design for the NR2D cell line. A similar strategy can be used for the NR2C cell line, except that the NR2C cDNA is used in place of NR2D cDNA.Stable expression of NMDA receptor subunits is cytotoxic. To avoid this toxicity, the culture media can be supplemented with NMDA receptor antagonists, for example, DL-APV and 7Cl-kynurenate. Functional NR1 expression can be induced by doxycyclin before the assay.
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 343.45, ALogP 4.48, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)NCc2ccco2)n1CC(C)C
InChIKey: XIIKUMZDXSPEEJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.47, ALogP 3.5, HBA 7, HBD 1, PSA 86.09, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
InChIKey: BLFXIQOXFXUXCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human 15-LOX-2 expressed in HEK293T cells assessed as a reduction in 15-HETE production using arachidonic acid as substrate incubated for 20 mins
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 334.37, ALogP 5.18, HBA 3, HBD 0, PSA 17.82, QED 0.61
Compound (SMILES): NNC(=O)c1cc(O)c(O)c(O)c1
InChIKey: FBCVSPDPLQWYJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 184.15, ALogP -0.59, HBA 5, HBD 5, PSA 115.81, QED 0.17
Compound (SMILES): O=C(Nc1ccc(/C=C/c2nc3ccccc3o2)cc1)c1ccc(F)cc1
InChIKey: LIPZVCMMXVVMIA-VGOFMYFVSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3177.1 nM (pChEMBL 5.5)
Descriptors: MW 358.37, ALogP 5.39, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VVBPVAVJVPCQNZ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 497.01, ALogP 3.78, HBA 7, HBD 1, PSA 94.17, QED 0.53
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccccc2)o1)c1nc(-c2cccs2)cs1
InChIKey: GWMFKNFHWXZYIZ-PTNGSMBKSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 615.36 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.46, ALogP 6.2, HBA 5, HBD 0, PSA 49.82, QED 0.41
Compound (SMILES): CCc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1
InChIKey: FCIKHIRFFGJVGM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 5035.4 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.35, ALogP 3.82, HBA 4, HBD 1, PSA 69.12, QED 0.75
Compound (SMILES): N=C(NOC(=O)c1ccccc1)c1ccccn1
InChIKey: AVIVHVXKBBXBMQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 20571 nM (pChEMBL 4.690000057220459)
Descriptors: MW 241.25, ALogP 1.77, HBA 4, HBD 2, PSA 75.07, QED 0.48
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIKey: VVBPVAVJVPCQNZ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 497.01, ALogP 3.78, HBA 7, HBD 1, PSA 94.17, QED 0.53
Compound (SMILES): N#C/C(=C/c1ccc(-c2ccccc2)o1)c1nc(-c2cccs2)cs1
InChIKey: GWMFKNFHWXZYIZ-PTNGSMBKSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 615.36 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.46, ALogP 6.2, HBA 5, HBD 0, PSA 49.82, QED 0.41
Compound (SMILES): CCSc1nnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)s1
InChIKey: QBGVPYUGNGPTQZ-UHFFFAOYSA-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 = 7467.87 nM (pChEMBL 5.130000114440918)
Descriptors: MW 414.51, ALogP 3.45, HBA 7, HBD 1, PSA 88.33, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1OC
InChIKey: RSTPUMSZYMPYCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 3.89, HBA 6, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIKey: FRYPONBSMRNSKF-SNAWJCMRSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccccc2C(=O)O)o1)c1c(C)n[nH]c1O
InChIKey: CAWIUJLJCIJYAF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 394.39, ALogP 3.3, HBA 6, HBD 5, PSA 148.26, QED 0.35
Compound (SMILES): Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VIYLMQDAPVRMRG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.95, ALogP 5.93, HBA 4, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc3cc(N4C(=O)c5ccccc5C4=O)ccc3[nH]2)o1
InChIKey: GDZNNEUTRKXOIN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 343.34, ALogP 3.93, HBA 4, HBD 1, PSA 79.2, QED 0.56
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1
InChIKey: BMLBNEIPBWFPTD-VAWYXSNFSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 261.32, ALogP 4.37, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): Cc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1C
InChIKey: ZRDIMGZPSNNFQF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.95, ALogP 4.46, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): COc1ccc(-c2c[n+]3c4n2CCCCC4=C(c2ccc(Br)cc2)C3)cc1.[Br-]
InChIKey: VAAGLKROVOGAHO-UHFFFAOYSA-M
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.35, ALogP 5.32, HBA 2, HBD 0, PSA 18.04, QED 0.52
Compound (SMILES): Clc1ccc(Cl)c(-c2nn3c(COc4ccccc4)nnc3s2)c1
InChIKey: DXJXXVHVCIHABU-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 377.26, ALogP 4.74, HBA 6, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): CN1CCSc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: FRWDUPKKYSQCFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 302.37, ALogP 3.62, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(Cl)cc1
InChIKey: GARHAARZTBYLAL-SSZFMOIBSA-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 326.83, ALogP 5.38, HBA 3, HBD 0, PSA 40.17, QED 0.71
Compound (SMILES): COC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O
InChIKey: LTALDERGPAZTDC-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  11947 nM (pChEMBL 4.922999858856201)
Descriptors: MW 262.26, ALogP 1.83, HBA 5, HBD 1, PSA 76.74, QED 0.66
Compound (SMILES): CC1CCc2nc(NC(=O)C3COc4ccccc4O3)sc2C1
InChIKey: IKVLLRBPVWMMBL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.41, ALogP 3.05, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cl.Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O
InChIKey: QWPTUXYDCKCCOH-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 371.49, ALogP 1.6, HBA 5, HBD 1, PSA 73.12, QED 0.47