lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc3oc(=O)sc3c2)c1
InChIKey: CJBBGEIKIUQFMS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 351.36, ALogP 2.35, HBA 6, HBD 2, PSA 113.68, QED 0.75
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCN(c2cccc(C)c2C)CC1
InChIKey: CZCLZULXSVVZRK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3410 nM (pChEMBL 5.4670000076293945)
Descriptors: MW 443.6, ALogP 4.22, HBA 7, HBD 0, PSA 73.87, QED 0.57
Compound (SMILES): C[C@@H](C(=O)NCC1CC1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: AABYLPRACHMDSN-PVLDIMPDSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.55, ALogP 4.84, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): Cc1ccc(-n2ncc3c(SCc4ccccc4)ncnc32)cc1
InChIKey: KCUPTWLUUSVIAU-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 332.43, ALogP 4.42, HBA 5, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): CCOC(=O)/C(=C/C=C1\Sc2cc(C)c(C)cc2N1CC)C(C)=O
InChIKey: RJKZYSJECRKQRI-GXJIWWBKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.46, ALogP 4.16, HBA 5, HBD 0, PSA 46.61, QED 0.35
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: FRRYRUHSXXGYLK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.34, ALogP 3.98, HBA 5, HBD 0, PSA 61.04, QED 0.64
Compound (SMILES): O=C(O)/C=C\c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: HVUVBNCTBKJHHZ-UTCJRWHESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.25, ALogP 2.11, HBA 6, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(C3COc4ccccc4O3)n2C)c(C)n1-c1ccc(F)cc1
InChIKey: DYMVJLPYWQDCJB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.55, ALogP 4.85, HBA 8, HBD 0, PSA 71.17, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1F
InChIKey: SAKAJAITLIDDCU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 400.84, ALogP 4.08, HBA 5, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): COc1ccc(CNc2ccc3c[nH]nc3c2)c(OC)c1OC
InChIKey: DJSRWZHFNCGVPR-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 = 2695 nM (pChEMBL 5.570000171661377)
Descriptors: MW 313.36, ALogP 3.2, HBA 5, HBD 2, PSA 68.4, QED 0.73
Compound (SMILES): Cn1cnc2cc(NC(=O)c3ccc(Cl)cc3)ccc21
InChIKey: ZGWWNEJGNSSLGF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.73, ALogP 3.48, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)cc2)C1=O)=C\c1ccccc1
InChIKey: MZEGQCZARRMPMR-GEZYKDBCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.58, ALogP 4.95, HBA 5, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3n2)nc1
InChIKey: QOBXTKFDZSBUOW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=c1c2ccccc2nc(SCc2cccc(F)c2)n1Cc1ccco1
InChIKey: PRNMYZHREGOFFE-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 366.42, ALogP 4.47, HBA 5, HBD 0, PSA 48.03, QED 0.39
Compound (SMILES): COc1cc(-c2nnc(S)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: QJKFBVZQCXPXEU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.41, ALogP 4.27, HBA 7, HBD 1, PSA 58.4, QED 0.64
Compound (SMILES): Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1
InChIKey: YHKJCMKRSHGSHU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.43, ALogP 5.03, HBA 5, HBD 1, PSA 68.02, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: IACVUGNZOPLPHX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.42, ALogP 4.33, HBA 5, HBD 2, PSA 84.86, QED 0.59
Compound (SMILES): CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(C)cc4)cc3N)cc2c1C
InChIKey: WCTMAIIAGXTEOQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.49, ALogP 3.91, HBA 8, HBD 1, PSA 117.42, QED 0.47
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: FOBUBABAVNENOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.45, ALogP 5.64, HBA 3, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(Cl)c3Cl)C2C1
InChIKey: YOLRNVSNNJRUDP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.27, ALogP 3.35, HBA 5, HBD 1, PSA 100.63, QED 0.8
Compound (SMILES): Cn1c(CNc2ccc(O)cc2)nc2ccccc21
InChIKey: XDXKWHURMDZLBS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.31, ALogP 2.89, HBA 4, HBD 2, PSA 50.08, QED 0.71
Compound (SMILES): CCOc1cc(NC(=O)CCl)c(OCC)cc1NC(=O)CCl
InChIKey: GOUWVOOEDUYBIR-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 = 5505 nM (pChEMBL 5.260000228881836)
Descriptors: MW 349.21, ALogP 2.84, HBA 4, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIKey: DIHDSEMUVWKYSB-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 49711 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.46, ALogP 4.02, HBA 6, HBD 0, PSA 69.67, QED 0.55
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NGLQKZHCEDXUSV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.93, ALogP 2.61, HBA 6, HBD 1, PSA 109.85, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO
InChIKey: OTKJDMGTUTTYMP-MSOLQXFVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sccc2C(N)=O)cc1
InChIKey: OQJYHQVPHBSSOA-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 407.52, ALogP 2.66, HBA 5, HBD 2, PSA 109.57, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: JRCWZYHESMMDFJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.91, ALogP 3.53, HBA 7, HBD 1, PSA 115.32, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)SC1=S
InChIKey: UEKDFNOPUBCLCP-FRKPEAEDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  87610 nM (pChEMBL 4.057000160217285)
Descriptors: MW 454.36, ALogP 4.86, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: UTVLFQJTGRGDDM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): COc1cccc(NC(S)=NCCC(c2ccccc2)c2ccccc2)c1
InChIKey: ZTQVXCWBAVXCSE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 376.52, ALogP 5.62, HBA 2, HBD 2, PSA 33.62, QED 0.32
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2)c1ccco1
InChIKey: ZUKFPGSTLOZWHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.46, ALogP 4.14, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3
InChIKey: IXRKDGGGFFCRIR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.29, ALogP 2.72, HBA 3, HBD 1, PSA 51.32, QED 0.85
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)ccn2)cc1
InChIKey: MOAIGLZCYFZHBG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.3, ALogP 3.04, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): Cc1cc2n(n1)C(c1c[nH]c3ccccc13)Nc1ccccc1-2
InChIKey: ASBMTIXDUWPLHG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.37, ALogP 4.31, HBA 3, HBD 2, PSA 45.64, QED 0.55
Compound (SMILES): N=C1S/C(=C\c2ccco2)C(=O)N1c1nccs1
InChIKey: RJHAJQSWEUEPCY-FFIYZWDUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 2.79, HBA 6, HBD 1, PSA 70.19, QED 0.86
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)NC3CCCCC3)noc1-2
InChIKey: RGMBHEHSMSYQBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.4, ALogP 3.51, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)cc1
InChIKey: KRVIZZNNXDEORG-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 450.52, ALogP 2.31, HBA 8, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1[N+](=O)[O-]
InChIKey: VZPCKVKNTPAUPC-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 437.82, ALogP 3.06, HBA 9, HBD 0, PSA 142.5, QED 0.32
Compound (SMILES): N#CSCC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: BWJPRMXKIWYPAB-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  22010 nM (pChEMBL 4.6570000648498535)
Descriptors: MW 294.38, ALogP 3.66, HBA 3, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)nnc1-c1ccccc1
InChIKey: OFVDFKISRMTODL-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 524.7, ALogP 4.54, HBA 9, HBD 1, PSA 93.01, QED 0.34
Compound (SMILES): Clc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1
InChIKey: YPMLSXLTHRVJJY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.76, ALogP 3.67, HBA 6, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): Cc1nc(NC(=O)c2cccs2)ccc1Br
InChIKey: AZDOGCVSSJSWGH-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 = 56630 nM (pChEMBL 4.25)
Descriptors: MW 297.18, ALogP 3.47, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)OCO3)nc2ccc(Br)cc12
InChIKey: FFRGEBFVZFKLSD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.17, ALogP 4.09, HBA 4, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)C=CC2=O)c1
InChIKey: VXILOMWTKHSQQQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 361.18, ALogP 3.68, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1
InChIKey: HANFBAPEIJHZSD-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 406.51, ALogP 3.32, HBA 5, HBD 0, PSA 77.3, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cccc(Cl)c2C)cc1
InChIKey: DJZZUBUZODDVSI-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2153 nM (pChEMBL 5.666999816894531)
Descriptors: MW 472.95, ALogP 4.49, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)n2CC)c(C(=O)OCC)c1C
InChIKey: DRGRSJDCUUMCCQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.58, ALogP 4.01, HBA 11, HBD 1, PSA 125.55, QED 0.33
Compound (SMILES): O=C1NC(c2ccccc2)=N/C1=C/c1ccco1
InChIKey: UKRXBEYPBBEKBK-FMIVXFBMSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.25, ALogP 2.2, HBA 3, HBD 1, PSA 54.6, QED 0.82
Compound (SMILES): O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: UWJAOKRGEYEJQV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.33, ALogP 3.68, HBA 5, HBD 1, PSA 72.43, QED 0.77
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QWJDDPSHFRVPJB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.57, ALogP 4.88, HBA 5, HBD 0, PSA 53.74, QED 0.4
Compound (SMILES): Cc1c2no[n+]([O-])c2c(C)[n+]([O-])[n+]1[O-]
InChIKey: SNUFURQFLHHQQS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 198.14, ALogP -1.66, HBA 5, HBD 0, PSA 106.85, QED 0.37
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2o1
InChIKey: RUOGEMGNXBJZMR-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 336.39, ALogP 3.52, HBA 4, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CN(Cc1cc(Cl)cc(Cl)c1O)Cc1c(O)ccc2ccccc12
InChIKey: FBHWANHQHCXNOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 362.26, ALogP 5.19, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3)c(O)c2n1
InChIKey: JXFRSLRXSBGCHN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: HMVGXCSUOLALOA-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 428.55, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1cnccn1)c1ccccc1
InChIKey: QFPMKMAXWHAHSC-TWKFLARCSA-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 464.57, ALogP 5.4, HBA 4, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): CC(C)COc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: JVNMBPPQMKHRCX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.83, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): COC(=O)C(CC(C)C)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: JRBYMTYJRHIHOP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.34, ALogP 3.07, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cn2nc1C
InChIKey: SJKTZSQYBRCPAO-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 224.27, ALogP 2.41, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1C(=O)c3c(O)cc4c(c3OC1CO2)C=CC(C)(C)O4
InChIKey: JLTNCZQNGBLBGO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.42, ALogP 3.71, HBA 7, HBD 1, PSA 83.45, QED 0.81
Compound (SMILES): CCOc1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIKey: WKJJPENOGQVARC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.26, ALogP 2.15, HBA 5, HBD 1, PSA 85.45, QED 0.86
Compound (SMILES): COc1ccc(-c2noc(CCCC(=O)NCCc3ccccc3)n2)cc1OC
InChIKey: YSQBHMPQCSQMJH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.46, ALogP 3.44, HBA 6, HBD 1, PSA 86.48, QED 0.57
Compound (SMILES): COCCCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccoc1C
InChIKey: KSYZFJBSPTXSHY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.55, ALogP 4.89, HBA 8, HBD 0, PSA 75.08, QED 0.29
Compound (SMILES): CCc1ccc2nc(O)c(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccco3)cc2c1
InChIKey: XXPPQTQOGOVTBR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.34, HBA 9, HBD 1, PSA 102.33, QED 0.31
Compound (SMILES): CCC/C=C(\CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: CCPGBBCLTGSJJF-XQNSMLJCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 417.53, ALogP 6.77, HBA 1, HBD 1, PSA 29.1, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1
InChIKey: RXONUPQQCYQNPN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.47, ALogP 3.05, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): COCCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIKey: VPBWREXTZADAPG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.44, ALogP 3.03, HBA 8, HBD 1, PSA 101.49, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2ccc3c(c2)CCC3)c1
InChIKey: WRCBXIRPZUQVIG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.32, ALogP 3.7, HBA 3, HBD 1, PSA 55.17, QED 0.68
Compound (SMILES): COc1cccc2sc(Nc3nc(-c4cc5ccccc5oc4=O)cs3)nc12
InChIKey: YCSVNMHJEIWBKG-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  2420 nM (pChEMBL 5.616000175476074)
Descriptors: MW 407.48, ALogP 5.28, HBA 8, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1
InChIKey: QBUPDJWFYHFUPF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.53, ALogP 3.79, HBA 9, HBD 1, PSA 102.33, QED 0.46
Compound (SMILES): O=c1c(-c2ccccc2)coc2cc(O)cc(O)c12
InChIKey: PJJGZPJJTHBVMX-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 875 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=CC1=C(c2ccccc2)Oc2ccccc2O1
InChIKey: BQFFKKHQXOJXBD-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.24, ALogP 3.03, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCCC1
InChIKey: WYXNNZKZDWHLFZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.42, ALogP 4.92, HBA 4, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: BHGUALWJNNZTRZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 305.72, ALogP 3.33, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CN(C)CCCn1c2c3ccccc3ccc2c2oc(=O)c3ccccc3c21.Cl
InChIKey: NRPKZBJQMMCLPA-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 370.45, ALogP 5.01, HBA 4, HBD 0, PSA 38.38, QED 0.45
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1cccc(OC(=O)N2CCOCC2)c1
InChIKey: PECHDQUTENGKFI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.45, ALogP 3.26, HBA 7, HBD 2, PSA 126.49, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1OC
InChIKey: HFGNIDNKDQDTGT-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 368.48, ALogP 5.55, HBA 5, HBD 1, PSA 47.14, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VMXPKINUOWOAFI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.52, ALogP 2.95, HBA 5, HBD 1, PSA 88.6, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1F
InChIKey: NEIPSEBALZZPPR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.27, ALogP 3.69, HBA 3, HBD 2, PSA 84.27, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1cccc2ncccc12
InChIKey: NCKDSNIIFZTKKN-UKTHLTGXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.33, ALogP 3.19, HBA 5, HBD 3, PSA 106.24, QED 0.39
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)nc2cncnc2n1-c1ccccc1
InChIKey: HKIIIKSOMXJJPZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.3, ALogP 3.12, HBA 5, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl
InChIKey: HVKBDHDQWGYXTP-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 305.72, ALogP 3.33, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
InChIKey: UIDSWGMVWAPTJV-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 268.35, ALogP 2.21, HBA 5, HBD 2, PSA 99.62, QED 0.81
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc(-c2cccs2)cs1
InChIKey: DTXBVDKKHHMUFH-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 15645 nM (pChEMBL 4.809999942779541)
Descriptors: MW 311.39, ALogP 4.65, HBA 5, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KAFZPGLWPPWEBJ-MUXSNRJPSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.56, ALogP 3.28, HBA 4, HBD 1, PSA 82.71, QED 0.58
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCNC5C2)CCN1C
InChIKey: DJAWTLHBPPQMPV-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 562.67, ALogP 6.91, HBA 7, HBD 1, PSA 61.42, QED 0.25
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2ccccc2F)nc2ccncc21
InChIKey: IQLBYNVBJCHHOV-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 426.56, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIKey: IAPNRRJORAKKCA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 486.58, ALogP 3.65, HBA 9, HBD 1, PSA 98.42, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1
InChIKey: KAJCFZUIUCDMNV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.43, ALogP 0.77, HBA 5, HBD 1, PSA 38.98, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N3CCOCC3)n2)cc1
InChIKey: FMDJTFHEEUDISU-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 459.45, ALogP 2.19, HBA 7, HBD 0, PSA 98.69, QED 0.61
Compound (SMILES): COCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: PXMVRGDBWLEKHX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.42, ALogP 3.02, HBA 7, HBD 1, PSA 92.26, QED 0.41
Compound (SMILES): Nc1ccccc1C(=O)OCCc1ccccc1
InChIKey: PXWNBAGCFUDYBE-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 241.29, ALogP 2.67, HBA 3, HBD 1, PSA 52.32, QED 0.66