lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1
InChIKey: MRNSPSQQPKMBEJ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 11183 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.69, ALogP 5.63, HBA 8, HBD 0, PSA 41.9, QED 0.44
Compound (SMILES): O=C1c2ccccc2NC(c2ccccn2)N1c1ccc(Cl)cc1
InChIKey: YLOCCTNZHHPWTC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.79, ALogP 4.51, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: LBSDEPHHOYZISL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.51, ALogP 2.57, HBA 7, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: NVJCUSHRHPTHNL-UHFFFAOYSA-M
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 = 8145 nM (pChEMBL 5.090000152587891)
Descriptors: MW 277.39, ALogP 4.22, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1
InChIKey: SKTHSDPQLSKNQI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.52, ALogP 4.54, HBA 5, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)ncn2-c1ccccc1)c1ccco1
InChIKey: WSINSVBTMQLYKW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.32, ALogP 3.87, HBA 4, HBD 1, PSA 60.06, QED 0.62
Compound (SMILES): O=C(NCCO)c1cc2ccccc2cc1O
InChIKey: VYHNSPUVKZPCDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.25, ALogP 1.27, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: TXWWUPZFSFCKAH-FEPJPVGFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.65, ALogP 6.16, HBA 3, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): COc1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: QYIDCNZIZNRKKR-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 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: FUTVXLVRHFUBJI-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.37, ALogP 3.69, HBA 5, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1
InChIKey: HQRQQZHOWZGRCD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.48, ALogP 4.73, HBA 3, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: FSHPTHOEKRNLKQ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.45, ALogP 4.49, HBA 7, HBD 1, PSA 110.74, QED 0.36
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIKey: TTZHJRQFLDAYDP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19328 nM (pChEMBL 4.710000038146973)
Descriptors: MW 277.75, ALogP 3.52, HBA 3, HBD 0, PSA 31.23, QED 0.63
Compound (SMILES): CCCn1c(CNc2ccccc2O)nc2ccccc21
InChIKey: ORCLWERNIDQHJQ-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 281.36, ALogP 3.76, HBA 4, HBD 2, PSA 50.08, QED 0.7
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: AENXWVPAVOKAAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.46, ALogP 3.23, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): COCCNC(=O)c1c(N)n(-c2cccc(C)c2)c2nc3ccccc3nc12
InChIKey: WMFQGUBIGXNWCO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.43, ALogP 2.84, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccc(C)cc2)c1=N
InChIKey: PWIFMPSYRGQJEE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 401.47, ALogP 2.54, HBA 6, HBD 2, PSA 92.25, QED 0.51
Compound (SMILES): c1ccc(Nc2ncncc2-c2ccoc2)cc1
InChIKey: FUQLJMBDYUMWCT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.26, ALogP 3.48, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): N#CC(C(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccccc2[nH]1
InChIKey: HTRGWQLUNLGCRL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.41, ALogP 3.96, HBA 3, HBD 1, PSA 69.54, QED 0.93
Compound (SMILES): CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
InChIKey: ZOWYFYXTIWQBEP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.5, ALogP 5.42, HBA 5, HBD 0, PSA 49.81, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2
InChIKey: SUNBETZXGKUILP-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 15377 nM (pChEMBL 4.809999942779541)
Descriptors: MW 504.01, ALogP 4.83, HBA 6, HBD 2, PSA 112.78, QED 0.32
Compound (SMILES): Oc1cccc2ccc(/C=C/c3cccs3)nc12
InChIKey: KHSVOAWASYWZQU-CMDGGOBGSA-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 = 2909 nM (pChEMBL 5.539999961853027)
Descriptors: MW 253.33, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1
InChIKey: WQMGLGQHVOXFEU-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8888 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.92, ALogP 4.79, HBA 6, HBD 2, PSA 76.77, QED 0.56
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1ccco1
InChIKey: NMCUOQSDFBGTMF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 3.24, HBA 5, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(Nc3ccc(CN4CCOCC4)cc3)ncnc12
InChIKey: UZQJCTBHKPVLJI-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  65540 nM (pChEMBL 4.183000087738037)
Descriptors: MW 360.42, ALogP 3.95, HBA 6, HBD 1, PSA 63.42, QED 0.59
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1Cc1ccco1
InChIKey: SUBFUFJBWSGAKT-UHFFFAOYSA-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 = 66510 nM (pChEMBL 4.179999828338623)
Descriptors: MW 405.84, ALogP 4.77, HBA 4, HBD 2, PSA 82.36, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1N
InChIKey: NWYALKGHFGHBQP-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 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F
InChIKey: XYQOHLSKJGPUEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.44, ALogP 3.79, HBA 5, HBD 1, PSA 41.68, QED 0.92
Compound (SMILES): CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
InChIKey: MLKSWZRNCAMRQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.43, ALogP 4.51, HBA 5, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1cccs1
InChIKey: AHIUDHPBRRINPQ-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 317.42, ALogP 4.76, HBA 4, HBD 0, PSA 21.06, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: AUIDSNCYVYSACM-RMKNXTFCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.54, ALogP 3.75, HBA 5, HBD 2, PSA 77.67, QED 0.5
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)o1
InChIKey: RMADRUATHQHFPU-NTEUORMPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.3, ALogP 2.68, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): N=C(N)NCCNOS(=O)c1cccc2cnccc12
InChIKey: YFKBCWUDSXVTIF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 0.26, HBA 5, HBD 4, PSA 113.12, QED 0.26
Compound (SMILES): O=C1C=C(c2ccccc2)C[C@H](c2cccs2)[C@H]1n1nnc([N+](=O)[O-])n1
InChIKey: HRIMPJVBIURDQV-CZUORRHYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.39, ALogP 3.02, HBA 8, HBD 0, PSA 103.81, QED 0.52
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: FBXQBNOGCILJCD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.38, ALogP 3.82, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(N)c1-c1ccccc1
InChIKey: COYLEYRJZHTLTR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.39, ALogP 4.26, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: IDALHZBWBHNQOL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.3, ALogP 3.04, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(C(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: WEFNGJKGIXEMAB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 474.94, ALogP 5.68, HBA 5, HBD 1, PSA 77.4, QED 0.36
Compound (SMILES): Cc1cc(C)cc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1
InChIKey: KOUSZODOLMDLOR-UHFFFAOYSA-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 = 8307 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.5, ALogP 5.63, HBA 2, HBD 2, PSA 57.36, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1COc2ccccc2O1
InChIKey: FCUDBLATUCYZEH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.38, ALogP 2.98, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: ULSQVGOLWMRPTD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.35, ALogP 4.15, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCc1ccccc1-2
InChIKey: MHHKIZQIOJHGEG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 9366.8 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.91, ALogP 5.6, HBA 4, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): c1csc(-c2noc(COc3ccc4c(c3)CCCC4)n2)c1
InChIKey: IQPZUFWBHXUWBN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.39, ALogP 4.26, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): N=C1SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccccc2Cl)s1
InChIKey: LBLOJANXTVKNIY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.93, ALogP 5.14, HBA 5, HBD 1, PSA 57.05, QED 0.66
Compound (SMILES): [O-]/[N+](=C/c1cccnc1)c1ccc(Br)cc1
InChIKey: SZSQCHUSFQKHOD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.12, ALogP 3.11, HBA 2, HBD 0, PSA 38.96, QED 0.37
Compound (SMILES): COC(=O)c1ccc(-c2noc(CN(C)CCC3CCCCO3)n2)cc1
InChIKey: LXOPSGVTZNUZJD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.43, ALogP 2.91, HBA 7, HBD 0, PSA 77.69, QED 0.7
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: KHYYVRIEKYBOIM-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.94, ALogP 2.97, HBA 8, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): CC#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@]21C
InChIKey: VKHAHZOOUSRJNA-KUMGNDDNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): Cc1c(Br)cc(C(=O)NCc2ccco2)c(C)c1C
InChIKey: HBIYEOOCMHOAON-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.2, ALogP 3.9, HBA 2, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
InChIKey: DGGQFDVISLXJPQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.55, ALogP 1.78, HBA 8, HBD 2, PSA 104.72, QED 0.4
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: PRGIOMDFWSHPTC-QPEQYQDCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.43, ALogP 2.52, HBA 7, HBD 3, PSA 120.08, QED 0.51
Compound (SMILES): Cc1ccc(NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: OSDZCCMUWCNEOP-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.36, ALogP 2.61, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): Cc1ccc(NCc2nc3ccccc3n2C)cc1
InChIKey: UIDZOGWOSWZXKD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.33, ALogP 3.49, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O
InChIKey: RBXCNNSCGNJMLF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 228.25, ALogP 2.22, HBA 3, HBD 0, PSA 51.21, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2cc(Br)ccc2o1
InChIKey: KPFUGGMLUBWBNK-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 475.34, ALogP 5.34, HBA 6, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): COc1ccc2nc(N=C(N)NC(=O)C(C)(C)C)nc(C)c2c1
InChIKey: IBRLPLZKOFPXPC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 315.38, ALogP 2.06, HBA 5, HBD 2, PSA 102.49, QED 0.65
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2Oc2ccccc2OCC)c(O)c1
InChIKey: WNVLPJAJNYJBFT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 4.37, HBA 5, HBD 2, PSA 76.6, QED 0.67
Compound (SMILES): CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FWTLKTVVDHEQMM-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.5, ALogP 5, HBA 2, HBD 0, PSA 7.12, QED 0.47
Compound (SMILES): CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1
InChIKey: JJYUYDOGIPUCJH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.55, ALogP 4.09, HBA 8, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): O=C(NC(=S)Nc1cccc2c(O)cccc12)c1cccc(Br)c1
InChIKey: CYROQEYYQWKRRW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.29, ALogP 4.43, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: DQWQITFUWFBXON-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 262.22, ALogP 1.1, HBA 6, HBD 3, PSA 104.06, QED 0.52
Compound (SMILES): CCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1
InChIKey: IIIUODMAMXAVRP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.53, ALogP 4.66, HBA 8, HBD 2, PSA 89.61, QED 0.46
Compound (SMILES): N#Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)sc2c1CCCC2
InChIKey: WRALYSMFIKFFEE-NTEUORMPSA-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 396.43, ALogP 2.67, HBA 7, HBD 2, PSA 115.44, QED 0.61
Compound (SMILES): Cc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)s1
InChIKey: MFXWVLYUMPVZJL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.49, ALogP 3.96, HBA 8, HBD 0, PSA 66.24, QED 0.49
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)c2cnccn2)c1
InChIKey: DWCXLMXDMVCVEN-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 361.38, ALogP 0.44, HBA 7, HBD 3, PSA 114.47, QED 0.53
Compound (SMILES): c1csc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: WXHGHNWLPZSBCN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCN1C(=O)/C(=C/c2cc(C)n(C)c2C)SC1=S
InChIKey: ZWAVUNOLBUFTGD-XFFZJAGNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.42, ALogP 2.86, HBA 4, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: LBSDEPHHOYZISL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 2.57, HBA 7, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: NVJCUSHRHPTHNL-UHFFFAOYSA-M
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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8145 nM (pChEMBL 5.090000152587891)
Descriptors: MW 277.39, ALogP 4.22, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): O=C(NC(=S)Nc1nc2c(s1)CSc1ccccc1-2)c1ccccc1
InChIKey: SKTHSDPQLSKNQI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.52, ALogP 4.54, HBA 5, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: TXWWUPZFSFCKAH-FEPJPVGFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.65, ALogP 6.16, HBA 3, HBD 2, PSA 75.27, QED 0.31
Compound (SMILES): COc1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: QYIDCNZIZNRKKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.38, ALogP 3.83, HBA 5, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIKey: FUTVXLVRHFUBJI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.37, ALogP 3.69, HBA 5, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: FSHPTHOEKRNLKQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 444.45, ALogP 4.49, HBA 7, HBD 1, PSA 110.74, QED 0.36
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIKey: TTZHJRQFLDAYDP-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6436 nM (pChEMBL 5.190000057220459)
Descriptors: MW 277.75, ALogP 3.52, HBA 3, HBD 0, PSA 31.23, QED 0.63
Compound (SMILES): CCCn1c(CNc2ccccc2O)nc2ccccc21
InChIKey: ORCLWERNIDQHJQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.36, ALogP 3.76, HBA 4, HBD 2, PSA 50.08, QED 0.7
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: AENXWVPAVOKAAI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.46, ALogP 3.23, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): COCCNC(=O)c1c(N)n(-c2cccc(C)c2)c2nc3ccccc3nc12
InChIKey: WMFQGUBIGXNWCO-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 375.43, ALogP 2.84, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): c1ccc(Nc2ncncc2-c2ccoc2)cc1
InChIKey: FUQLJMBDYUMWCT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.26, ALogP 3.48, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): N#CC(C(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccccc2[nH]1
InChIKey: HTRGWQLUNLGCRL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.41, ALogP 3.96, HBA 3, HBD 1, PSA 69.54, QED 0.93
Compound (SMILES): CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
InChIKey: ZOWYFYXTIWQBEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.5, ALogP 5.42, HBA 5, HBD 0, PSA 49.81, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)C1C(Cl)C(Sc3ccccc3[N+](=O)[O-])CC1C(C(=O)O)N2
InChIKey: SUNBETZXGKUILP-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 504.01, ALogP 4.83, HBA 6, HBD 2, PSA 112.78, QED 0.32
Compound (SMILES): Oc1cccc2ccc(/C=C/c3cccs3)nc12
InChIKey: KHSVOAWASYWZQU-CMDGGOBGSA-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 253.33, ALogP 4.17, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1Cc1ccco1
InChIKey: SUBFUFJBWSGAKT-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 405.84, ALogP 4.77, HBA 4, HBD 2, PSA 82.36, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1N
InChIKey: NWYALKGHFGHBQP-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 223.28, ALogP 3.12, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1F
InChIKey: XYQOHLSKJGPUEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.44, ALogP 3.79, HBA 5, HBD 1, PSA 41.68, QED 0.92
Compound (SMILES): CCCCn1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
InChIKey: MLKSWZRNCAMRQC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.43, ALogP 4.51, HBA 5, HBD 1, PSA 83.6, QED 0.56
Compound (SMILES): CN1c2ccccc2-c2nc3ccccc3n2C1c1cccs1
InChIKey: AHIUDHPBRRINPQ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4283 nM (pChEMBL 5.369999885559082)
Descriptors: MW 317.42, ALogP 4.76, HBA 4, HBD 0, PSA 21.06, QED 0.5
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: AUIDSNCYVYSACM-RMKNXTFCSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.54, ALogP 3.75, HBA 5, HBD 2, PSA 77.67, QED 0.5
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)o1
InChIKey: RMADRUATHQHFPU-NTEUORMPSA-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 282.3, ALogP 2.68, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): N=C(N)NCCNOS(=O)c1cccc2cnccc12
InChIKey: YFKBCWUDSXVTIF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.35, ALogP 0.26, HBA 5, HBD 4, PSA 113.12, QED 0.26
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: FBXQBNOGCILJCD-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 281.38, ALogP 3.82, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): Cc1nc2c(-c3ccccc3)c(C)nn2c(N)c1-c1ccccc1
InChIKey: COYLEYRJZHTLTR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.39, ALogP 4.26, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: IDALHZBWBHNQOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.3, ALogP 3.04, HBA 4, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1cc(C)cc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1
InChIKey: KOUSZODOLMDLOR-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 = 79180 nM (pChEMBL 4.099999904632568)
Descriptors: MW 380.5, ALogP 5.63, HBA 2, HBD 2, PSA 57.36, QED 0.42