lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(SCCN3CCOCC3)[nH]c2cc1C
InChIKey: JMRUUOVLPSXXQH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.42, ALogP 2.6, HBA 4, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): Clc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1
InChIKey: PRWYOJRMGLXQPG-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4846 nM (pChEMBL 5.320000171661377)
Descriptors: MW 312.8, ALogP 4.4, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): Cl.N=c1n(CCO)c2ccccc2n1CCOc1ccc(Cl)cc1Cl
InChIKey: RRBQHDDVDCVMCE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.25, ALogP 3.3, HBA 5, HBD 2, PSA 63.17, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc5c(c4)OCO5)cs3)c3ccccn23)cc1C
InChIKey: QLLGWIRMLVNPOO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.55, ALogP 5.89, HBA 7, HBD 1, PSA 78.85, QED 0.33
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(=O)o1
InChIKey: VIJRQPQWTZYIJO-AATRIKPKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.25, ALogP 2.46, HBA 6, HBD 1, PSA 110.65, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)c1
InChIKey: MNPPMNVPLBAQSQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.62, ALogP 4.66, HBA 9, HBD 1, PSA 98.73, QED 0.27
Compound (SMILES): COc1cc(-c2nc3cnccn3c2Nc2ccc(C)cc2)ccc1O
InChIKey: WJSRHXKYJZWAKH-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.39, ALogP 4.16, HBA 6, HBD 2, PSA 71.68, QED 0.58
Compound (SMILES): COc1cc(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)cc(OC)c1OC
InChIKey: NBKOLADYUCUELK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.57, ALogP 4.74, HBA 5, HBD 2, PSA 52.08, QED 0.68
Compound (SMILES): O=C(NCc1cccs1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: LYAVSQAXRGJZJX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.43, ALogP 4.3, HBA 4, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1sc2ncnc(N3CCC(C)CC3)c2c1C
InChIKey: ULAJRRVRQCBDKJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 261.39, ALogP 3.54, HBA 4, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIKey: KGNMPMDKCLEBKG-UNOMPAQXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.39, ALogP 3.41, HBA 4, HBD 2, PSA 91.64, QED 0.5
Compound (SMILES): O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PPFBVVKWYQVYKJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 856, 736 ]
Measurement: IC50 = 3688 nM (pChEMBL 5.429999828338623)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): Cc1ccc(C)c(OCCn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1
InChIKey: BWIYWPBAPWXOGJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 458.56, ALogP 4.22, HBA 7, HBD 0, PSA 71.05, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(N)=O
InChIKey: IHPOVUXVIZRYAC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 202.22, ALogP 0.67, HBA 4, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): COc1ccccc1N1N=C(c2cccs2)CC1c1ccccc1
InChIKey: OPVIXQGOGPJATJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.44, ALogP 5.11, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): CC1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NC(C)C)cc2)C1
InChIKey: OQEWBMMTXOKEJU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.51, ALogP 5.41, HBA 2, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc2ccccc2[nH]1
InChIKey: HRCGOBVLZLYNFI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.48, ALogP 3.59, HBA 7, HBD 3, PSA 120.96, QED 0.21
Compound (SMILES): C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIKey: HUTQEBDEWRDATM-QSIGRPEZSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 649.83, ALogP 7.08, HBA 8, HBD 0, PSA 82.48, QED 0.07
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: IJFIZYHSMILSQR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.43, ALogP 4.14, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): Cn1nc(CC(=O)NC2CCCCCC2)c2ccccc2c1=O
InChIKey: LPZMAXDOLFVYSP-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 313.4, ALogP 2.31, HBA 4, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
InChIKey: DIZFFEFTJSSWJW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.34, ALogP 2.17, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): Cc1nc2ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc3c2s1
InChIKey: IFQFNUKITGLCGT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 6805 nM (pChEMBL 5.170000076293945)
Descriptors: MW 383.45, ALogP 4.24, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): CCCc1cc(N2CCN(c3cc(Cl)ccc3C)CC2)n2cnnc2n1
InChIKey: AGGUJYWPLIWBRX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.89, ALogP 3.37, HBA 6, HBD 0, PSA 49.56, QED 0.7
Compound (SMILES): Cc1ccc(/C=C/C2=NN(Cc3ccccc3Cl)C(=O)CC2)cc1
InChIKey: ZFEZVADMEJNJRQ-ZHACJKMWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.84, ALogP 4.84, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: AQGMOOUYVDDMEG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.71, ALogP 3.86, HBA 2, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): COc1ccccc1-c1nc2ccccc2c(=O)n1NC(=O)c1cccs1
InChIKey: NYQFHMRFRSLCTN-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 377.43, ALogP 3.52, HBA 6, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): CCCCOc1ccc(CSCCN=C(N)N)cc1.O=S(=O)(O)O
InChIKey: UVAPLXCQOIINSK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.43, ALogP 2.37, HBA 3, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): Cc1csc2ncnc(NCCc3ccccn3)c12
InChIKey: ZMLYWILKPHBLAM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6034 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.36, ALogP 3.05, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): OCCN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIKey: WTNXYCBWCYPVGU-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 374.44, ALogP 3.16, HBA 6, HBD 1, PSA 65.63, QED 0.59
Compound (SMILES): COc1cccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c1OC
InChIKey: JAKFBMUCNCNEIU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.3, ALogP 4.18, HBA 7, HBD 1, PSA 61.2, QED 0.69
Compound (SMILES): Cc1cc2ncc(S(=O)(=O)c3ccccc3)c(N)n2n1
InChIKey: ZXARUIJHQMSMCZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.33, ALogP 1.45, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): Fc1ccc(C[n+]2csc3ccccc32)cc1.[Br-]
InChIKey: FRYWWFXEQPTIAO-UHFFFAOYSA-M
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 244.31, ALogP 3.38, HBA 1, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CC(C)COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIKey: HEJGNSNCEFEDRR-KPKJPENVSA-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 268.32, ALogP 3.27, HBA 3, HBD 1, PSA 65.88, QED 0.53
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc2ncccc2c1
InChIKey: CEZAONSETAZGPW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 268.35, ALogP 2.97, HBA 5, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(CCO)CC4)ncnc32)cc1
InChIKey: BUAHNKMYLRTGSL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.52, ALogP 3.21, HBA 7, HBD 1, PSA 66.65, QED 0.51
Compound (SMILES): CCOc1ccc(-n2c(SCC)nc3c(c2=O)SCC3)cc1
InChIKey: YWLWSZHUNRVPPE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.47, ALogP 3.39, HBA 6, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): O=C(O)/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1ccccc1
InChIKey: GCHFWQKMVKXUSR-ATVHPVEESA-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 308.31, ALogP 4.71, HBA 2, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CC1CC2CCC1C2
InChIKey: WVXQIFHZFBESRP-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 444.55, ALogP 4.27, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): C#CCNC(=O)/C=C/c1ccc(OC)cc1
InChIKey: YNWQCBGTGGXNSA-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.25, ALogP 1.46, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1
InChIKey: AMCDOYQAFPUTSD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=S)c2ccc3ccccc3n2)cc1
InChIKey: IASFJBXCNOUNBF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.41, ALogP 4.42, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): Cc1csc(SCC(=O)Nc2cccc3nsnc23)n1
InChIKey: VNQGXXONUYMCKP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 322.44, ALogP 3.19, HBA 7, HBD 1, PSA 67.77, QED 0.75
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCn2ccnc2C)CC1
InChIKey: JAMJYNNOJRZOGY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 417.94, ALogP 3.65, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCC1CCCC1
InChIKey: JHUQTSSHKCFBMA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.9, ALogP 5.1, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIKey: OBHPZGCUDBEXBJ-VJPWSNCUSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.59, ALogP 6.61, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(S)=Nc2cc(C)cc(C)c2)ccc1Cl
InChIKey: UAESCBDZPWVNHD-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 476.02, ALogP 5.8, HBA 4, HBD 3, PSA 79.79, QED 0.24
Compound (SMILES): O=C(O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1
InChIKey: PNCALCVSMJUTNK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.28, ALogP 3.49, HBA 7, HBD 2, PSA 148.5, QED 0.52
Compound (SMILES): CCn1c(S)nnc1CSCc1ccccc1
InChIKey: RZEKUZLHJKZOPY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.41, ALogP 3.02, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): Cc1ccc(CN(C)C(=O)C2CCCN2C(=O)c2cccs2)o1
InChIKey: CTIXIQGKUPSTIH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.43, ALogP 2.91, HBA 4, HBD 0, PSA 53.76, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCCC2C1c1cccc([N+](=O)[O-])c1
InChIKey: VTJTUNJMDOZWKD-NBVRZTHBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 526.51, ALogP 5.64, HBA 7, HBD 1, PSA 156.25, QED 0.32
Compound (SMILES): Cc1c(-c2cccc(NC(=O)Nc3ccccc3)c2)nc2ncccn12
InChIKey: FZTPVENXDHHRRR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.39, ALogP 4.35, HBA 4, HBD 2, PSA 71.32, QED 0.58
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(Cc2ccncc2)cc1
InChIKey: RTFRSXJCYFWJTA-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 318.38, ALogP 3.13, HBA 3, HBD 0, PSA 50.27, QED 0.65
Compound (SMILES): COc1cc(OC)cc(N2C(=O)CC(N3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1
InChIKey: MGCBHOAIWLOOIV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.52, ALogP 2.06, HBA 6, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): Clc1ccccc1Oc1cnc2ccccc2n1
InChIKey: ARCKHELLSLDRAW-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 256.69, ALogP 4.08, HBA 3, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): COc1ccc(CCNc2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)cc1
InChIKey: QFZKEDHYENRXNO-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 393.88, ALogP 4.44, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)C2COc3ccccc3O2)o1
InChIKey: KTWRNXVBIBCYKP-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 489.57, ALogP 4.34, HBA 6, HBD 1, PSA 93.9, QED 0.53
Compound (SMILES): On1c(-c2ccccc2)nc2ccc(Cl)cc21
InChIKey: JWOSPQYKRZZPPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.68, ALogP 3.59, HBA 3, HBD 1, PSA 38.05, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1cccs1
InChIKey: NWVMQZSHDBBRGH-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 345.49, ALogP 3.87, HBA 4, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
InChIKey: LHQSXNQSQNPTRT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.43, ALogP 2.77, HBA 3, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): Cc1cnc(CNc2ncncc2-c2ccccc2CN(C)C)cn1
InChIKey: SFWOTYMFFLXDBA-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 334.43, ALogP 2.92, HBA 6, HBD 1, PSA 66.83, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: IOFKGBCCPPBUOG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 522.65, ALogP 5.92, HBA 7, HBD 1, PSA 98.5, QED 0.27
Compound (SMILES): O=C(O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: ICUXUNKRVVYARW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.7, ALogP 3.27, HBA 4, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccncc2)c(C)cc1Br
InChIKey: BOQVYTIYMDHSSL-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 335.2, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: HJVGXOSKFRVYTP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.5, ALogP 3.39, HBA 7, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: OABRKEQNGZWBBC-ASDGIDEWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.57, ALogP 4.19, HBA 5, HBD 2, PSA 93.73, QED 0.42
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
InChIKey: INRKVASJZDMHSN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.79, ALogP 3.17, HBA 6, HBD 1, PSA 76.72, QED 0.73
Compound (SMILES): CCCCC(=O)Nc1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: ASJZVKGSNABNCB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.23, ALogP 4.42, HBA 3, HBD 2, PSA 71.34, QED 0.8
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NCc1ccco1
InChIKey: CRJXNKVKBPSBQF-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 422.27, ALogP 3.61, HBA 6, HBD 1, PSA 86.36, QED 0.59
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCN(C)C3
InChIKey: KNHOPBCHCYHPGW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.48, ALogP 1.88, HBA 8, HBD 1, PSA 80.92, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1Cl
InChIKey: GNBZJXFUUKCDCM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.88, ALogP 2.43, HBA 6, HBD 3, PSA 114.93, QED 0.55
Compound (SMILES): O=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIKey: MPKHYSYXZMIPPL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 345.36, ALogP 2.91, HBA 5, HBD 1, PSA 77.13, QED 0.62
Compound (SMILES): OC(Cc1cccnc1)(c1ccccc1)c1ccccc1
InChIKey: ISHRKNDRIGDTBK-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 275.35, ALogP 3.56, HBA 2, HBD 1, PSA 33.12, QED 0.79
Compound (SMILES): N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(F)cc3)c2c1N
InChIKey: VNWFBDNPAQMDRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.43, ALogP 5.28, HBA 5, HBD 1, PSA 62.7, QED 0.53
Compound (SMILES): CCc1ccccc1N=C(S)N1CCN(c2ccccc2F)CC1
InChIKey: SLSQFPHWCRRUQU-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 343.47, ALogP 4.13, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): CCOC(=O)CC(=O)CSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIKey: KUZFWFIXMFVJTM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 2.54, HBA 8, HBD 0, PSA 86.45, QED 0.36
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1
InChIKey: PQSBATUGXVZBIV-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 398.53, ALogP 3.52, HBA 6, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): COc1ccc(CCNc2nc(C)nc3c2oc2ccccc23)cc1OC
InChIKey: FWSVTOZDJACBKM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.42, ALogP 4.36, HBA 6, HBD 1, PSA 69.41, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(OCCCNC2CCCC2)cc1.O=C(O)C(=O)O
InChIKey: ZZQDKJZVUPYFTJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.44, ALogP 4.29, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CCC1CCCCN1CCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O
InChIKey: ASNFVNZYXGVLQU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.51, ALogP 2.68, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): CC(C)(C)c1cc(C(=O)NNc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)n1
InChIKey: CZGNZQDWNZLUKG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.45, ALogP 4.88, HBA 5, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): Brc1c(CSc2nc3ccccc3o2)nc2ncccn12
InChIKey: FEKHUEMNHTTWIG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 361.22, ALogP 3.93, HBA 6, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): C[C@](Cc1ccc(O)c(O)c1)(NN)C(=O)O
InChIKey: TZFNLOMSOLWIDK-SNVBAGLBSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 226.23, ALogP -0.05, HBA 5, HBD 5, PSA 115.81, QED 0.28
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIKey: REZLXFNZNXSBRA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.5, ALogP 3.56, HBA 7, HBD 0, PSA 61.42, QED 0.53
Compound (SMILES): NNC(=O)c1cccc(COc2cccc(Br)c2)c1
InChIKey: KSEBLRAMCRKDFA-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 321.17, ALogP 2.63, HBA 3, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccccc2NC(=O)c2nsc3ccccc23)c1
InChIKey: OVBBNVSRJWTFIO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.52, ALogP 4.5, HBA 6, HBD 2, PSA 89.55, QED 0.44
Compound (SMILES): O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1
InChIKey: FKWLJCARBHHVLQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.47, ALogP 4.73, HBA 7, HBD 0, PSA 73.81, QED 0.31
Compound (SMILES): Cc1nc(C(=O)Nc2cccc(Cl)c2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl
InChIKey: XYJMTQMZENNVOR-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 474.18, ALogP 6.23, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: BBIRKSILZBXBGJ-KDYSTLNUSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 537.54, ALogP 5.32, HBA 5, HBD 3, PSA 96.47, QED 0.28
Compound (SMILES): Cc1cccc(OCC(O)Cn2c(=N)n(CCN3CCCCC3)c3ccccc32)c1
InChIKey: DDXGBMILSYHELN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.55, ALogP 3.16, HBA 6, HBD 2, PSA 66.41, QED 0.6
Compound (SMILES): Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(S)n2n1
InChIKey: KZIWRQUIYPIBOJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.45, ALogP 3.47, HBA 7, HBD 1, PSA 60.9, QED 0.4
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1
InChIKey: BUFYTZCBLZYIGM-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 451.53, ALogP 5.44, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): CCSc1nc(O)c(C2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1
InChIKey: ZOWYOHIZAYDODE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.48, ALogP 3.33, HBA 9, HBD 1, PSA 99.88, QED 0.35