lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CCNCc2ccco2)nc1
InChIKey: YWXVVNIDMJBPNK-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 202.26, ALogP 2.01, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c(OC)c1
InChIKey: PCHVGRZGAPJACS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.52, ALogP 3.67, HBA 7, HBD 0, PSA 80.68, QED 0.45
Compound (SMILES): Oc1ccc2cc3c4cc(Br)ccc4nc-3oc2c1O
InChIKey: FCQJIDKQZXICRE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.14, ALogP 4.26, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIKey: ODDWACMWILVHFA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.58, ALogP 3.77, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)c1ccccc1F
InChIKey: IRGPYJCZRAZEPH-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 275.24, ALogP 2.49, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIKey: OOEMZCZWZXHBKW-ADOMEBDSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.4, ALogP 0.36, HBA 9, HBD 4, PSA 125.55, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc3cccnc3s2)cc1NC(=O)Cc1ccccc1
InChIKey: PHDJDYTXGOAWSP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.45, ALogP 4.85, HBA 4, HBD 1, PSA 54.88, QED 0.57
Compound (SMILES): O=C(COc1cccc2cccnc12)Nc1ccccc1
InChIKey: QEIYKVCNSDWCKR-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 278.31, ALogP 3.25, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): C=CCN=C(S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: DJBARJXKFZWMOY-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 329.39, ALogP 3.3, HBA 2, HBD 1, PSA 18.84, QED 0.4
Compound (SMILES): CCOc1ccc2nc(N3CCN(C(=O)CS(=O)(=O)c4ccc(F)cc4)CC3)sc2c1
InChIKey: RLQQPIBIFKCPIX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.56, ALogP 2.96, HBA 7, HBD 0, PSA 79.81, QED 0.52
Compound (SMILES): COC(=O)c1ccc(Nc2nc(-c3ccccc3Cl)nc3ccccc23)cc1
InChIKey: FSAFGGKEWOIGIY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.84, ALogP 5.48, HBA 5, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)CC)CC1
InChIKey: UMRGNIRTRURPLM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.35, ALogP 5.25, HBA 3, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CC1=CN2CC(O)CN=C2C=C1.Cl
InChIKey: WDPCJEZZJHUBMS-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 164.21, ALogP 0.54, HBA 3, HBD 1, PSA 35.83, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)n1
InChIKey: CYZRFSZXRLCZAT-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 335.36, ALogP 2.61, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): O=C1NN=C(c2ccc(Cl)cc2)CC1c1cccc(Cl)c1
InChIKey: JEDYBQDMWCAHPI-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 319.19, ALogP 4, HBA 2, HBD 1, PSA 41.46, QED 0.89
Compound (SMILES): O=C(Cc1ncc(C(F)(F)F)cc1Cl)Nc1cccc(Br)c1
InChIKey: WWAZVLSIEORJNO-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 393.59, ALogP 4.7, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(Sc1nnc(Nc2ccccc2F)s1)c1ccccc1
InChIKey: YFFGFAGEDJUMAX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 480.59, ALogP 6.21, HBA 7, HBD 2, PSA 76.14, QED 0.29
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)NCc1ccccn1)c1ccco1
InChIKey: IWVIJZQCWFDLKJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.39, ALogP 2.33, HBA 4, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(Cc2cccs2)c1=O
InChIKey: PEVZIMVMXCDROA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.46, ALogP 1.36, HBA 8, HBD 0, PSA 67.15, QED 0.71
Compound (SMILES): Cn1c(=O)c(C(=O)NCC2CCCO2)c(O)c2ccccc21
InChIKey: MWZQTTVAXBDOEL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.33, ALogP 1.15, HBA 5, HBD 2, PSA 80.56, QED 0.89
Compound (SMILES): CC1(C)CC2CC(C)(CN2c2ncnc3ccccc23)C1
InChIKey: QWBIZNDBLRAIKV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.4, ALogP 4.03, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1N(CC(=O)O)S(C)(=O)=O
InChIKey: GVGVHTCXGXVEFM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.73, ALogP 1.5, HBA 3, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1
InChIKey: GKKBEFXMNBECNL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)Cc3cccs3)nc2C1
InChIKey: AQSRFCASWNTRKK-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 320.44, ALogP 3.54, HBA 5, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1nc2ncnn2c(N2CCCC(C(=O)Nc3ccc4c(c3)CCC4)C2)c1C
InChIKey: VECARSVKIRXSGL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.49, ALogP 3.08, HBA 6, HBD 1, PSA 75.42, QED 0.74
Compound (SMILES): Cc1n[nH]c(C)c1CCOc1ccc(C(C)C)cc1.Cl
InChIKey: VAGCCWATCIXHBN-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 258.36, ALogP 3.77, HBA 2, HBD 1, PSA 37.91, QED 0.89
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CCC(=O)O
InChIKey: UXCPGKVEVFCJTF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.31, ALogP 2.79, HBA 3, HBD 2, PSA 79.53, QED 0.82
Compound (SMILES): Cc1ccnc(NC(c2cccc(O)c2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: DVZKOAUVYRODMT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.86, HBA 5, HBD 3, PSA 78.27, QED 0.48
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: BBYXGTNYDLKMHP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.45, ALogP 4.93, HBA 3, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]12C
InChIKey: WJOHZNCJWYWUJD-NRBRYZSZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 494.53, ALogP 2.94, HBA 7, HBD 1, PSA 99.13, QED 0.6
Compound (SMILES): CCn1c(S)nnc1-c1cc(C2CC2)nc2ccccc12
InChIKey: DVALRWQTVALZFB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.4, ALogP 3.68, HBA 5, HBD 1, PSA 43.6, QED 0.75
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)C1=NCCN1
InChIKey: MWBDLRSLPPAPFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 9959.7 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 1.67, HBA 5, HBD 2, PSA 66.38, QED 0.9
Compound (SMILES): CCc1nnc(NC(=O)C(C)Sc2ccccc2)s1
InChIKey: DGSZRNCICNYLEZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.42, ALogP 3.22, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)O)c1
InChIKey: RYDHSPJJPLZJMX-MDZDMXLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 267.28, ALogP 3.04, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F
InChIKey: YYTVOLJZTNAIAF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.31, ALogP 3.5, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=S)NC(=O)C1CCCCC1
InChIKey: KSFHJSRBFSLOSM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.43, ALogP 3.48, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CC1CCN(c2ccc([N+](=O)[O-])c(SCCO)c2)CC1
InChIKey: ONGFEVKVXXKZIM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.39, ALogP 2.92, HBA 5, HBD 1, PSA 66.61, QED 0.51
Compound (SMILES): Cc1c(Br)c(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)nn1C
InChIKey: FPQUXMGHFVEQIJ-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 366.3, ALogP 3.53, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(C#N)c3)c12
InChIKey: XJSVFXUBKVGTTL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.42, ALogP 2.9, HBA 9, HBD 0, PSA 93.17, QED 0.52
Compound (SMILES): CCCCCOC(=O)Cc1c(O)c2ccccc2n(C)c1=O
InChIKey: IDTKUSZGPSQOHO-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 303.36, ALogP 2.52, HBA 5, HBD 1, PSA 68.53, QED 0.66
Compound (SMILES): Sc1n[nH]c(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: WGQVQBYYTXVTAW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.12, ALogP 3.07, HBA 3, HBD 2, PSA 41.57, QED 0.76
Compound (SMILES): Cc1ccccc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: VWAIQKOXXASFLW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.46, ALogP 4.58, HBA 4, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O
InChIKey: NJOAFPNHDYSMDG-XSFVSMFZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 501.54, ALogP 2.52, HBA 10, HBD 0, PSA 109.4, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN21
InChIKey: DQEYTLQUFZOHQU-MKXGPGLRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.85, ALogP 2.83, HBA 5, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCSC2)cc1
InChIKey: FLEGFEVJIZLSOK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 285.43, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CSc1ccc(/C=C/C(=O)Nc2ccccc2)cc1
InChIKey: MMOPXBJSVLUMAW-FMIVXFBMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.37, ALogP 4.06, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4ccco4)C3)C2)cc1
InChIKey: IRICYWNKQLXYIJ-OAQYLSRUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.45, ALogP 3.45, HBA 4, HBD 1, PSA 75.02, QED 0.88
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cn12
InChIKey: JXUCHAKTXGLSLB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.45, ALogP 4.39, HBA 6, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2nc3ccccc3o2)s1
InChIKey: YLPCWMGVAUSJNW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.48, ALogP 3.69, HBA 8, HBD 1, PSA 80.91, QED 0.39
Compound (SMILES): CCOC(=O)C1C(c2ccc(O)c(O)c2)N=C(S)NC1(O)C(F)(F)F
InChIKey: CMPFYCRKKNJMHH-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 380.34, ALogP 1.46, HBA 7, HBD 5, PSA 111.38, QED 0.31
Compound (SMILES): Cc1cc(O)nc(Nc2cccc(Br)c2)n1
InChIKey: SYSWGBQDFINSGW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 9705 nM (pChEMBL 5.010000228881836)
Descriptors: MW 280.12, ALogP 3, HBA 4, HBD 2, PSA 58.04, QED 0.89
Compound (SMILES): O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: LHPDDBGADQDQLZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.6, ALogP 4.39, HBA 4, HBD 2, PSA 71.16, QED 0.58
Compound (SMILES): COc1cccc(-c2nc(NC3CCCC3)c3ccccc3n2)c1O
InChIKey: GJRFSBHLTQGPQZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 78095 nM (pChEMBL 4.110000133514404)
Descriptors: MW 335.41, ALogP 4.37, HBA 5, HBD 2, PSA 67.27, QED 0.74
Compound (SMILES): CCCn1c(C)cc(C(=O)Cn2nnc3ccccc3c2=O)c1C
InChIKey: PULPEHGUQAKCIW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.38, ALogP 2.5, HBA 6, HBD 0, PSA 69.78, QED 0.68
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc(O)cc1
InChIKey: ZOEMBVXNENQPSY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 352.37, ALogP 2.97, HBA 7, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIKey: HLRXOUDCGNXAIK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482, ALogP 3.08, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(S)n2CC(C)C)cc1
InChIKey: SZPLBMGYMFKMIX-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 263.37, ALogP 2.9, HBA 5, HBD 1, PSA 39.94, QED 0.86
Compound (SMILES): Cc1nn(Cc2ccccc2)c(N)c1-c1ccccc1
InChIKey: CGSJJYIENDHVNV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 263.34, ALogP 3.49, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): CCCCCCC1CC(CCC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: GNYOSEKMPAJYLZ-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 362.43, ALogP 4.22, HBA 5, HBD 1, PSA 98.54, QED 0.29
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C(C)C)cc1
InChIKey: RDCWSQPVGYIWPT-NRFANRHFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.49, ALogP 2.94, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCN(C(=O)CN1CCN(C)CC1)c1cccc2ccccc12.O=C(O)C(=O)O
InChIKey: MPFONNVISAKUOO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.43, ALogP 2.44, HBA 3, HBD 0, PSA 26.79, QED 0.87
Compound (SMILES): CCCCc1ccc(NC(=O)c2c(C)noc2C)cc1
InChIKey: OYYUNBSVYKITOB-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 272.35, ALogP 3.89, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2Cl)c(=O)c2ccccc21
InChIKey: ALHBCUWBODTPFE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 563.01, ALogP 3.34, HBA 8, HBD 2, PSA 128.5, QED 0.29
Compound (SMILES): COc1cc(SC)ccc1C(=O)NCCOc1ccc(C)c(C)c1
InChIKey: UEQOJMFNISKIRW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.46, ALogP 3.84, HBA 4, HBD 1, PSA 47.56, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1
InChIKey: UJMMTOFYGMTFAD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.38, ALogP 3.74, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: VOKHDENQNNPJKL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67490 nM (pChEMBL 4.171000003814697)
Descriptors: MW 391.45, ALogP 3.89, HBA 4, HBD 2, PSA 91.92, QED 0.55
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: GFKIHACFFOITCC-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 494.53, ALogP 1.24, HBA 9, HBD 1, PSA 128.42, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3ccc(C)o3)sc3c2CCC(C)C3)cc1
InChIKey: JQSWUCCWGIXUTM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.54, ALogP 5.65, HBA 5, HBD 2, PSA 63.5, QED 0.55
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(C)cc3C)ccc21
InChIKey: VFZVSGNLPNYVDF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 358.46, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): S=C(NCc1ccccn1)Nc1cccc(Cl)c1
InChIKey: YCZRGAOYIJGEPV-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 277.78, ALogP 3.22, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COc1ccc(Nc2ccccc2N)cc1.Cl
InChIKey: HVSCGGBMKWCYSY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.27, ALogP 3.02, HBA 3, HBD 2, PSA 47.28, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1sc2[nH]c(=S)n(-c3ccccc3)c(=O)c2c1C
InChIKey: UMFCKCWJAJUSSD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.5, ALogP 3.9, HBA 5, HBD 1, PSA 58.1, QED 0.71
Compound (SMILES): CCCN(CCC)CCCNC(=O)C1CCCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)C1
InChIKey: XESLELFDMKKFKL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 475.08, ALogP 5.14, HBA 5, HBD 1, PSA 61.61, QED 0.43
Compound (SMILES): Cc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1C
InChIKey: LCVQMDYZOAWQAP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.47, ALogP 3.68, HBA 6, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: WSNHQBRMQIJWAS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.01, ALogP 5.75, HBA 4, HBD 3, PSA 79.46, QED 0.37
Compound (SMILES): CCCN(C(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O)c1ccc(C(C)C)cc1
InChIKey: OENSFHATULJYOU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.57, ALogP 4.95, HBA 5, HBD 0, PSA 68.09, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(O)[nH]n2)cc1OC
InChIKey: NDXXXTKECLNKSE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 220.23, ALogP 1.8, HBA 4, HBD 2, PSA 67.37, QED 0.83
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21
InChIKey: DHEJWDFQQLTMFV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.5, ALogP 3.52, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(CCc2ccccc2)s1
InChIKey: OFLMUTPZXAIVLN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.42, ALogP 3.58, HBA 5, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)c1
InChIKey: VKOVMKUTICIDLV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.5, ALogP 4.47, HBA 4, HBD 1, PSA 85.67, QED 0.78
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21)Nc1ccc(F)c(Cl)c1
InChIKey: CJJYLYITJHLKFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.92, ALogP 5.19, HBA 4, HBD 1, PSA 68.17, QED 0.42
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)o1
InChIKey: BKSJPILHDNOBQP-CMDGGOBGSA-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 272.26, ALogP 3.15, HBA 4, HBD 1, PSA 85.38, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1C(N)=O
InChIKey: GJICCWFTRZEMHF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 346.45, ALogP 2.39, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1
InChIKey: SHSLDMMUXBNFHS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.33, ALogP 2.59, HBA 5, HBD 1, PSA 85.61, QED 0.55
Compound (SMILES): CCN1CCN(C(=O)COc2cc(=O)n(CC)c3ccccc23)CC1
InChIKey: BCAIBNSARRAWJV-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 343.43, ALogP 1.56, HBA 5, HBD 0, PSA 54.78, QED 0.83
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c(=O)n1
InChIKey: ZFYFPUBUMMCUNH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.31, ALogP 4.34, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIKey: HIDMFCFNIYUSSI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 462.5, ALogP 3.75, HBA 7, HBD 1, PSA 100.29, QED 0.4
Compound (SMILES): Cc1ccc(NC(S)=NCC2CCN(C(C)c3ccccc3)C2)cc1
InChIKey: LLJBGGAIUMJLND-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 353.54, ALogP 4.78, HBA 2, HBD 2, PSA 27.63, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1cc(Cl)ccc1Cl
InChIKey: GCSGYOGTUUXBBK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.26, ALogP 5.23, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3nn[nH]n3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: UKXIMEWADWSRQX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.42, ALogP 0.43, HBA 10, HBD 1, PSA 116.28, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)N2CC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)cc1
InChIKey: ZZLDYKGHYJAXRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.46, ALogP 3.07, HBA 5, HBD 1, PSA 87.91, QED 0.86
Compound (SMILES): O=C(COC(=O)c1ccccc1-c1nc2ccccc2s1)Nc1ccccc1C(F)(F)F
InChIKey: JUCAYJVFOOQLCB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.45, ALogP 5.78, HBA 5, HBD 1, PSA 68.29, QED 0.39