lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)ccc1C
InChIKey: GTDVORMDEDMSEB-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 447.34, ALogP 2.53, HBA 6, HBD 1, PSA 101.37, QED 0.7
Compound (SMILES): O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1cccnc1
InChIKey: BXYRCDZUINXBPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 370.41, ALogP 3.96, HBA 6, HBD 1, PSA 77, QED 0.41
Compound (SMILES): Cc1c2cccn2cc[n+]1C.[I-]
InChIKey: WODWSYMIKUIJID-UHFFFAOYSA-M
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 147.2, ALogP 1.07, HBA 1, HBD 0, PSA 8.29, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc(-c2ncccn2)c([N+](=O)[O-])s1
InChIKey: JHHSYNZURGGRBL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.21, ALogP 2.02, HBA 7, HBD 0, PSA 112.06, QED 0.61
Compound (SMILES): COc1cccc(-c2nc(NCc3cnc(C)cn3)c3ccccc3n2)c1
InChIKey: JPVLUPLFPPCVAQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21
InChIKey: VZZRMQOYCQGPPW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 432.48, ALogP 3.03, HBA 8, HBD 0, PSA 80.93, QED 0.62
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)nc1
InChIKey: MXQOUXZQAKJDCN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.69
Compound (SMILES): CCOc1ccc(NC(=O)c2nccnc2CO)cc1
InChIKey: UIBKVMFOBMDYNQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.29, ALogP 1.62, HBA 5, HBD 2, PSA 84.34, QED 0.86
Compound (SMILES): CC1=Nc2cccc3cccc(c23)N1
InChIKey: HJXMORWPPSSVMF-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.23, ALogP 3.32, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21
InChIKey: WYWVFHQWDDIXIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 542.39, ALogP 5.34, HBA 6, HBD 1, PSA 98.77, QED 0.45
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1
InChIKey: OHHJNGLKVUGETM-VMPITWQZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 274.39, ALogP 3.04, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccs1)N1CCc2ccccc21
InChIKey: BCZIKNVYGZBYHW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.5, ALogP 4.03, HBA 6, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): O=C(CSc1ccccn1)Nc1nc2ccc(Br)cc2s1
InChIKey: UIHRUSPZRHBFTG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.29, ALogP 4.18, HBA 5, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CN(C)CC[C@H](c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)C1CCCC3C1N2CC(=O)N3Cc1ccccc1
InChIKey: PZJPBWRMOCJEBR-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 332.45, ALogP 3.86, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN1C(=C=Cc2cc(I)c(O)c(I)c2)C(C)(C)c2ccccc21
InChIKey: QWEGQJQEFLXLFJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 529.16, ALogP 5.53, HBA 2, HBD 1, PSA 23.47, QED 0.39
Compound (SMILES): Cc1nc(C(F)(F)F)c(C(=O)NN=C(N)c2ccccn2)s1
InChIKey: XACRVKFXGBOELJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.31, ALogP 1.92, HBA 5, HBD 2, PSA 93.26, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)n1cnc2ccccc21
InChIKey: XBVZLEZLYUQFDX-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 308.36, ALogP 3.43, HBA 4, HBD 0, PSA 51.96, QED 0.57
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O
InChIKey: DJQJFMSHHYAZJD-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.31, ALogP 0.71, HBA 4, HBD 3, PSA 106.94, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)cs1
InChIKey: KIWOOHLQKMGPDQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.3, ALogP 3.04, HBA 4, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)c1
InChIKey: NKWHHMDBDZPZNO-BOPFTXTBSA-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 422.82, ALogP 4.07, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(OC)nc21
InChIKey: FUNZZUYSOSFSPT-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.77, ALogP 2.16, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): CCCCCOP(=O)(OCCCCC)C1(NS(=O)(=O)c2ccccc2)C=CC(=O)c2ccccc21
InChIKey: UNRLYUPDAJQPTR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6504 nM (pChEMBL 5.190000057220459)
Descriptors: MW 519.6, ALogP 6.18, HBA 6, HBD 1, PSA 98.77, QED 0.24
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(CC3CCCO3)c(C)c12
InChIKey: AXSMEVZTWXAUHL-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 301.39, ALogP 3.2, HBA 4, HBD 0, PSA 40.46, QED 0.87
Compound (SMILES): CSc1ccc(/C=C/c2cc(O)c3ccccc3n2)cc1
InChIKey: CSTQSWOQMKSAFI-RMKNXTFCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 293.39, ALogP 4.83, HBA 3, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Cc1cc(C)cc(Nc2ccc(C(=O)O)cc2N)c1
InChIKey: HIPRMSWFFCFOQS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.3, ALogP 3.33, HBA 3, HBD 3, PSA 75.35, QED 0.74
Compound (SMILES): O=C1c2ccccc2CC[C@H]1CNCCc1ccc(O)cc1
InChIKey: PZZOEXPDTYIBPI-INIZCTEOSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 295.38, ALogP 2.97, HBA 3, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: TVWWJVQEGKCWRE-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 484.57, ALogP 3.24, HBA 6, HBD 1, PSA 98.08, QED 0.58
Compound (SMILES): Cc1ccc(Cn2nc(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: OSFHFLPITLKMLA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.42, ALogP 4.97, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1C
InChIKey: KTKVGRJHLNLWFL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.51, ALogP 4.26, HBA 7, HBD 1, PSA 104.01, QED 0.46
Compound (SMILES): C=CCSc1nc(-c2ccc(OCCCC)cc2)n[nH]1
InChIKey: NXJCLXHWJLYYRS-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 289.4, ALogP 3.93, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2
InChIKey: OOHWDQXDMKMDMN-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 335.45, ALogP 3.66, HBA 5, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccsc1C1C=C(c2cccc(Br)c2)Nc2ncnn21
InChIKey: QXMVQCFYCFWQQP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.28, ALogP 4.47, HBA 5, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): O=C(OCc1csc(-c2ccccc2)n1)c1cccs1
InChIKey: VSNDBKLNDMGCTD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 301.39, ALogP 4.23, HBA 5, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2cc(O)c3ccccc3c2O)c(C)n1CC1CCCO1
InChIKey: OHESKNJAZOAQLS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.47, ALogP 3.89, HBA 7, HBD 2, PSA 97.99, QED 0.35
Compound (SMILES): Fc1ccc(C2=NN=C(NCc3ccccc3)SC2)cc1F
InChIKey: BQZUCAQFVDXSFX-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 317.36, ALogP 3.56, HBA 4, HBD 1, PSA 36.75, QED 0.94
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(Cl)cn1
InChIKey: ACIWBHNDIAHSSP-GQCTYLIASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.76, ALogP 2.85, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1
InChIKey: KOMGTTCJFZKXIR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.37, ALogP 4.81, HBA 4, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)s2)nc1
InChIKey: BGORQFGAWSNEBU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.29, ALogP 2.66, HBA 5, HBD 0, PSA 51.56, QED 0.69
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1cccc(O)c1
InChIKey: NUFKCEBGECCOBV-AUWJEWJLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.43, ALogP 3.29, HBA 5, HBD 2, PSA 54.26, QED 0.66
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc21
InChIKey: DMVYOFFMHPFPOE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.39, ALogP 1.61, HBA 8, HBD 0, PSA 82.37, QED 0.64
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2cccs2)cc1Cl
InChIKey: KXKJTEBPCLARJG-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 471.97, ALogP 4.67, HBA 7, HBD 1, PSA 84.66, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1
InChIKey: ZLPHJFVPRQDJKY-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  88100 nM (pChEMBL 4.054999828338623)
Descriptors: MW 493.5, ALogP 3.54, HBA 8, HBD 5, PSA 170.61, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N1CCCC1
InChIKey: XJCRACQCKIXTBK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.32, ALogP 3.06, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CCC(=O)N=c1nc(S)ss1
InChIKey: QVVVHLYMLDLCIF-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 206.32, ALogP 1.33, HBA 5, HBD 1, PSA 42.32, QED 0.56
Compound (SMILES): Clc1ccc(CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1
InChIKey: HMMXFOSVVQVJKS-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 451, ALogP 5.46, HBA 6, HBD 1, PSA 50.28, QED 0.42
Compound (SMILES): CCCCCCCC[n+]1cccc2c3ccccc3ccc21.[I-]
InChIKey: MFWUSZFHGXZWRK-UHFFFAOYSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.45, ALogP 5.64, HBA 0, HBD 0, PSA 3.88, QED 0.3
Compound (SMILES): CN1/C(=C/C(=O)c2ccc(Cl)cc2)Sc2cc3c(cc21)OCO3
InChIKey: YSCYFLTZARESHP-IDUWFGFVSA-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 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 345.81, ALogP 4.33, HBA 5, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: RNGACCYWBMEWOJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.89, ALogP 4, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): CC(Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: SHTMSUXQCFNLKV-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 492.63, ALogP 5.18, HBA 8, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)N1CCCCC1
InChIKey: QLAXAMLCUOJCLU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15849 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.36, ALogP 2.67, HBA 6, HBD 1, PSA 101.37, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)cc1OC
InChIKey: AAXMQQXWRPGRCS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 452.9, ALogP 4.82, HBA 7, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): c1ccc2c(c1)OCC(CNc1ncnc3sccc13)O2
InChIKey: RRLUKZIJKWOVBH-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.36, ALogP 2.94, HBA 6, HBD 1, PSA 56.27, QED 0.81
Compound (SMILES): Cc1cccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)c1
InChIKey: HGBSVBWNNQQKHI-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 421.53, ALogP 3.64, HBA 7, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): Cl.O.O=c1c2ccccc2nc2n1CC/C2=C/N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VAZCMQCDQRBKEW-NDXGFPCWSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.44, ALogP 3.98, HBA 5, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): Sc1nnc(-c2cc3ccccc3o2)n1Cc1ccccc1
InChIKey: YFZPGFZWMANZAE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.38, ALogP 4.03, HBA 5, HBD 1, PSA 43.85, QED 0.58
Compound (SMILES): C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1
InChIKey: RLOYZRXJORMUGM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.43, ALogP 4.18, HBA 5, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)NC12CC3CC(CC(C3)C1)C2
InChIKey: KGNFUQPAMPXCDD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 3.55, HBA 3, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F
InChIKey: LQVVICXWVGCFNC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.32, ALogP 4.28, HBA 4, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): C=CCNC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: ZJUXXIKUGRUCCR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.38, ALogP 2.72, HBA 6, HBD 2, PSA 98.97, QED 0.54
Compound (SMILES): CC(C)C[C@H](N)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1.Cl
InChIKey: RZMOMMCYDXYKQK-YDALLXLXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 2.23, HBA 6, HBD 1, PSA 99.08, QED 0.87
Compound (SMILES): COC(=O)Cn1c(C(=O)N2CCCC2)cc2c1C[C@H]1CN(C(=O)c3ccccc3)[C@@](Cc3ccc(F)cc3)(C(=O)OC)[C@@H]21
InChIKey: BFFRNZIJUCEFRA-CUDUBCGHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 587.65, ALogP 3.6, HBA 7, HBD 0, PSA 98.15, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1
InChIKey: XTPCOUNRXMKACF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 249.28, ALogP 2.16, HBA 5, HBD 1, PSA 80, QED 0.72
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc2ncsc2c1
InChIKey: OXKQHTUQCDQRBK-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 315.42, ALogP 3.88, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccccc1-c1ccc2ncnc(NCc3cnc(C)cn3)c2c1
InChIKey: QRWFSUABPUTEEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1
InChIKey: OHWUBYKGCGQDSI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.92, ALogP 3.96, HBA 8, HBD 1, PSA 85.59, QED 0.39
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N(C)C2CCCCC2)cc1
InChIKey: XVSZMCBZMFMXMW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.53, ALogP 5.12, HBA 6, HBD 0, PSA 74.57, QED 0.46
Compound (SMILES): N=C(NOC(=O)c1ccc(Cl)cc1)c1[nH]ncc1Br
InChIKey: AYYIECGJZJPBDH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.57, ALogP 2.51, HBA 4, HBD 3, PSA 90.86, QED 0.44
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: VUSNBQDZGKZEDL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.42, ALogP 3.01, HBA 5, HBD 0, PSA 34.17, QED 0.76
Compound (SMILES): CCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: FCHLRBHPHXGVJS-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 431.5, ALogP 3.08, HBA 7, HBD 3, PSA 113.31, QED 0.28
Compound (SMILES): Oc1ccc(C2C[C@H]3CC[C@@H]2C3)cc1O
InChIKey: JARXDSZNTUVDEE-VUHGHZMFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 204.27, ALogP 3, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(Cl)s2)cc1C
InChIKey: NKUIRTDHTOWFOH-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 329.83, ALogP 4.2, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCCc1cc(C(=O)NN=C(S)Nc2cccc(C)c2)cs1
InChIKey: LAWMTNHANIOMNE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.48, ALogP 4.05, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccco1
InChIKey: BGBPEPLUYLZJJS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.87, ALogP 4.15, HBA 4, HBD 1, PSA 65.79, QED 0.7
Compound (SMILES): Cc1ccc(C(O)(C(=O)NNc2ccc3ccccc3n2)c2ccc(C)cc2)cc1.Cl
InChIKey: XDQZPAWIQJMESY-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 397.48, ALogP 4.23, HBA 4, HBD 3, PSA 74.25, QED 0.44
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCCCCC2)o1
InChIKey: WXNBFFNDVMNQLE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.36, ALogP 3.6, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2[C@H]1C)OCO3
InChIKey: OFUDZKKOKPGXOH-GFCCVEGCSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.42, ALogP 3.25, HBA 5, HBD 2, PSA 89.18, QED 0.82
Compound (SMILES): CC(C)(C)c1nn(-c2ccccc2)c2nc(O)c(CNc3ccc4c(c3)OCCO4)cc12
InChIKey: DYIQYJPWTWALCD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.51, ALogP 4.81, HBA 7, HBD 2, PSA 81.43, QED 0.48
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIKey: OYYTYUQHNVLXFT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.37, ALogP 3.53, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(Cc2cccs2)c1=O
InChIKey: KIRKYHCRZUYCFV-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.38, ALogP 1.67, HBA 7, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1
InChIKey: HHMZFUHUAVTIGQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.42, ALogP 3.54, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(O)c1cccc2c1NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: JGVHSWXYIOECCL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.88, ALogP 4.04, HBA 6, HBD 3, PSA 129.77, QED 0.35
Compound (SMILES): COc1ccc(NC(S)=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)cc1
InChIKey: ZXGNXTIQYPBPKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 501.59, ALogP 4.75, HBA 7, HBD 4, PSA 134.96, QED 0.12
Compound (SMILES): CCC(C)n1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: MVIZQVBDUVVXQS-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 308.41, ALogP 4.68, HBA 5, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): N#Cc1c(N)oc(-c2ccco2)c1-c1ccco1
InChIKey: RDQSOEAGWZLHBE-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 240.22, ALogP 3.25, HBA 5, HBD 1, PSA 89.23, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1
InChIKey: JRKNUVBODBHDOK-SFHVURJKSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2401 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.94, ALogP 4, HBA 5, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): CCCn1c(-c2cccs2)nc2nc3ccccc3nc21
InChIKey: SULGCZFRLYWVSU-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 294.38, ALogP 4.12, HBA 5, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1ccc2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc2c1
InChIKey: KYIWUANOGAVPOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.52, ALogP 3.81, HBA 10, HBD 1, PSA 111.56, QED 0.35
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3ccc4c(c3)OCO4)nn12
InChIKey: PSCSEHGLXNXJPF-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 297.27, ALogP 1.41, HBA 7, HBD 1, PSA 90.64, QED 0.77
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: HKSAPDLSBQYKJI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.45, ALogP 5.12, HBA 7, HBD 1, PSA 90.25, QED 0.38
Compound (SMILES): O=C(NC1CCCCCCC1)c1cc(COc2ccc3ncccc3c2)on1
InChIKey: CUYIDLFZPOFPFS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.46, ALogP 4.64, HBA 5, HBD 1, PSA 77.25, QED 0.7
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccc(OC)cc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LPVXJDJLLYCXRF-FKLOLKIJSA-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 700.84, ALogP 6.03, HBA 7, HBD 1, PSA 106.1, QED 0.18
Compound (SMILES): Cc1c(-c2nc(N)nc(Nc3ccc(F)cc3)n2)oc2ccccc12
InChIKey: UXYJKRZHUCDGEH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.34, ALogP 4.06, HBA 6, HBD 2, PSA 89.86, QED 0.59