lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(C)c(C(=O)N/N=C/c2cc(Br)ccc2O)s1
InChIKey: SMTCLIJPXXLZHV-GIDUJCDVSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.23, ALogP 2.99, HBA 5, HBD 2, PSA 74.58, QED 0.66
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(F)cc1
InChIKey: FBXHBBWRWIUZLV-CIAFOILYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 4.74, HBA 5, HBD 1, PSA 50.17, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12
InChIKey: GBOOMRLVNXMOQM-SRZZPIQSSA-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 356.81, ALogP 2.81, HBA 6, HBD 2, PSA 78.99, QED 0.69
Compound (SMILES): Cc1cc(Cl)ccc1/N=c1\ssnc1Cl
InChIKey: BLHGSVBPZBUAOC-XFXZXTDPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.2, ALogP 4.05, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): N#Cc1cccc(/N=c2\ssnc2Cl)c1
InChIKey: YKOMGEKLHRCUSQ-XFXZXTDPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): O=C(O)COc1ccccc1/C=C1\SC(=S)N(/N=C/c2ccccc2O)C1=O
InChIKey: CRDWIYRLVMASMZ-HFSVPXTQSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 414.46, ALogP 3.09, HBA 7, HBD 2, PSA 99.43, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc1F
InChIKey: NJMIJFATLCHSHR-SPJXWURQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 369.38, ALogP 3.83, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cc2oc3c(c2c(/C=N/Cc2ccccc2)c1O)CCCC3
InChIKey: KJTHQCNMMLAXCE-CIAFOILYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.37, ALogP 4.54, HBA 5, HBD 1, PSA 88.87, QED 0.42
Compound (SMILES): COc1cccc(/C(O)=C/C=N/c2cc(C)ccc2O)c1
InChIKey: BEBJWWDBFPBXOM-UBSSTWLLSA-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 283.33, ALogP 4.01, HBA 4, HBD 2, PSA 62.05, QED 0.66
Compound (SMILES): CN(C)/C=N/c1ccc2nn(-c3ccccc3)nc2c1
InChIKey: WYLINWWCLVUKRD-LFIBNONCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.64, HBA 4, HBD 0, PSA 46.31, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(F)cc1
InChIKey: HWQCRIJNMSCDRM-MDZDMXLPSA-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 284.29, ALogP 2.73, HBA 3, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(C)cc4)c3O)cc2)s1
InChIKey: VRBPNVIHSUZYSX-YDZHTSKRSA-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 482.59, ALogP 4.16, HBA 9, HBD 2, PSA 122.36, QED 0.38
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)c1
InChIKey: CWFGLZXVCLXKLC-FSJBWODESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.51, ALogP 3.86, HBA 7, HBD 2, PSA 96.7, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C2CC2C(=O)N/N=C\c2ccc[nH]2)cc1
InChIKey: SADCRQJOKMCNEX-MTJSOVHGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.41, ALogP 3.57, HBA 2, HBD 2, PSA 57.25, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: LCFMMCZJLLMLQO-VGOFMYFVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.74, ALogP 4.37, HBA 4, HBD 0, PSA 55.5, QED 0.48
Compound (SMILES): COc1cccc(/C=N/n2c(N)nc3ccccc32)c1OC
InChIKey: YYALGRBIWHKNEH-VCHYOVAHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.33, ALogP 2.52, HBA 6, HBD 1, PSA 74.66, QED 0.75
Compound (SMILES): CCc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1
InChIKey: XACCTLUDPKUWHC-JBBFUIBGSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 315.44, ALogP 2.22, HBA 3, HBD 1, PSA 49.93, QED 0.94
Compound (SMILES): CN1C(=O)/C(=N\OC(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: DPJBCKVTUQFNDM-UZYVYHOESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.34, ALogP 3.38, HBA 4, HBD 0, PSA 58.97, QED 0.53
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O
InChIKey: HPVIHYSWSXQXDE-GIDUJCDVSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94106 nM (pChEMBL 4.026000022888184)
Descriptors: MW 304.33, ALogP 1.52, HBA 6, HBD 5, PSA 110, QED 0.25
Compound (SMILES): COc1cccc(/C=N/N2C(=O)CSC2=S)c1O
InChIKey: SKIPNWLPMRDSBV-LFYBBSHMSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 282.35, ALogP 1.59, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): COc1ccccc1/C=N/Nc1cc(N(C)C)nc(N(C)C)n1
InChIKey: KGYVKILQXKVWIJ-GZTJUZNOSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 314.39, ALogP 2.06, HBA 7, HBD 1, PSA 65.88, QED 0.65
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1cccs1
InChIKey: QDNYQUMEJABBKM-BQYQJAHWSA-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 272.33, ALogP 2.66, HBA 4, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O
InChIKey: CJJFNGJRCGJKJP-ZVHZXABRSA-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 = 1226 nM (pChEMBL 5.909999847412109)
Descriptors: MW 401.47, ALogP 3.74, HBA 7, HBD 1, PSA 85.3, QED 0.52
Compound (SMILES): COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)cc(OC)c1O
InChIKey: FHXJMTSRDQRRCZ-GIJQJNRQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  50910 nM (pChEMBL 4.293000221252441)
Descriptors: MW 325.32, ALogP 2.18, HBA 6, HBD 2, PSA 92.51, QED 0.67
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: KWPFCUBSHONXMQ-OMCISZLKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OCC
InChIKey: VHZBDPMZKBVGLS-CIAFOILYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 419.28, ALogP 4.56, HBA 5, HBD 2, PSA 80.15, QED 0.35
Compound (SMILES): CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)cc1
InChIKey: RNSWRCPMFKAFSC-UXEFFTOFSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 313.38, ALogP 3.32, HBA 6, HBD 1, PSA 63.02, QED 0.75
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1O
InChIKey: YOJIHZDMXCCNAY-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.36, ALogP 1.89, HBA 6, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)o1
InChIKey: JQZACSJTVRZTBZ-SCDVKCJHSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.23, ALogP 3.52, HBA 8, HBD 2, PSA 135.79, QED 0.34
Compound (SMILES): CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: VGGCOZIFLBHMBZ-BWJHVJOTSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 82270 nM (pChEMBL 4.079999923706055)
Descriptors: MW 293.35, ALogP 1.78, HBA 7, HBD 3, PSA 90.34, QED 0.59
Compound (SMILES): CC1=C(C)/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O
InChIKey: XWZPYAHUXBLVSY-DTQAZKPQSA-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 300.27, ALogP 2.58, HBA 6, HBD 0, PSA 98.87, QED 0.37
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1
InChIKey: ZCVXYSHXJFVMBL-VCHYOVAHSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.37, ALogP 2.94, HBA 8, HBD 1, PSA 111.13, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: YPHLIIOUWDBJDG-MZJWZYIUSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 437.46, ALogP 4.18, HBA 5, HBD 3, PSA 102.23, QED 0.32
Compound (SMILES): CCOc1ccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)cc1
InChIKey: SFGRDGYJWBYRHV-QGOAFFKASA-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 313.32, ALogP 0.85, HBA 7, HBD 2, PSA 97.61, QED 0.82
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: JXAZPVQRTHQWHL-IPPBACCNSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 531.53, ALogP 3.78, HBA 8, HBD 4, PSA 168.18, QED 0.14
Compound (SMILES): Oc1cccc(/C=N/NC(=S)Nc2cccnc2)c1O
InChIKey: HXIMYTSGBYXOQJ-VIZOYTHASA-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 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.3
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1
InChIKey: OQGQFSTZZPLSSR-HPNDGRJYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.51, ALogP 4.32, HBA 5, HBD 2, PSA 112.9, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1
InChIKey: IKOMCJATVLSPTJ-QRVIBDJDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.47, ALogP 3.69, HBA 11, HBD 2, PSA 139.93, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1cccnc1
InChIKey: KFQYDHVVCXUQTM-NTUHNPAUSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 276.28, ALogP 1.82, HBA 6, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Oc1ccc(/N=C/c2sc3ccccc3c2Cl)cc1
InChIKey: LJJDNVLRFSTAGH-RQZCQDPDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.77, ALogP 5.01, HBA 3, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): CCC(C)(C)C1CCc2n[nH]c(C(=O)N/N=C(\C)c3ccco3)c2C1
InChIKey: KZGGSTFHLWGOQL-UDWIEESQSA-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 342.44, ALogP 3.7, HBA 4, HBD 2, PSA 83.28, QED 0.64
Compound (SMILES): C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccco1
InChIKey: OLGQAKIYYSJBGL-OQLLNIDSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.33, ALogP 3.85, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccccc1O
InChIKey: MSNVUKXPSZDYRJ-HYARGMPZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.48, ALogP 3.12, HBA 7, HBD 2, PSA 87.05, QED 0.5
Compound (SMILES): CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3O)C1=O)C2(C)C
InChIKey: GUQWXWVNQLUMDV-JMIUGGIZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.55, ALogP 3.1, HBA 6, HBD 2, PSA 82, QED 0.35
Compound (SMILES): C(=C/c1ccco1)\C=N\n1cnnc1
InChIKey: KXTUPSKHVKCXSB-MPQOSVQESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 188.19, ALogP 1.42, HBA 5, HBD 0, PSA 56.21, QED 0.68
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: NFEOIQXNGDXRIF-YDZHTSKRSA-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 = 1734 nM (pChEMBL 5.760000228881836)
Descriptors: MW 416.39, ALogP 3.47, HBA 8, HBD 1, PSA 119.85, QED 0.29
Compound (SMILES): CCO/C(O)=C(/C)C1=NC(C)(C)Cc2ccccc21.I
InChIKey: FVCXYUGVFANJHR-PNCOJPCNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.35, ALogP 3.64, HBA 3, HBD 1, PSA 41.82, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: GEMVZPHXNBBWMU-RCCKNPSSSA-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 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.5, ALogP 3.53, HBA 3, HBD 2, PSA 39.66, QED 0.46
Compound (SMILES): CN1c2ccsc2/C(=N/Nc2ccccc2)CS1(=O)=O
InChIKey: PPCBWAFGURGXMT-RVDMUPIBSA-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 = 2211 nM (pChEMBL 5.659999847412109)
Descriptors: MW 307.4, ALogP 2.34, HBA 5, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): O=c1/c(=C/c2ccco2)sc2nc(-c3ccccc3Br)nn12
InChIKey: WZWIBFRELVHJMP-WQLSENKSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.22, ALogP 2.72, HBA 6, HBD 0, PSA 60.4, QED 0.54
Compound (SMILES): Cc1ccc(/C=N\Nc2nc3cc(Cl)ccc3[nH]2)o1
InChIKey: APHKDARJIGKYFO-CHHVJCJISA-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 274.71, ALogP 3.56, HBA 4, HBD 2, PSA 66.21, QED 0.57
Compound (SMILES): CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
InChIKey: ABYYMJRWMWVUQX-DONCZSHCSA-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 308.41, ALogP 3.41, HBA 5, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1O
InChIKey: VAGXEILWHSXRFT-IBWGPUADSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.32, ALogP 1.68, HBA 6, HBD 2, PSA 70.11, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-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 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): Cc1ccc2cc(/C=N/Nc3nc4ccccc4[nH]3)c(Cl)nc2c1
InChIKey: ZKRUMXFCCXBUME-KEBDBYFISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.8, ALogP 4.52, HBA 4, HBD 2, PSA 65.96, QED 0.33
Compound (SMILES): COc1ccc(C(=O)/N=c2\nc3ccccn3s2)cc1
InChIKey: YJQJZYOAAZRCDK-JQIJEIRASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.33, ALogP 2.15, HBA 5, HBD 0, PSA 55.96, QED 0.72
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2
InChIKey: TZDQUZYIATYIIL-HPWKYORPSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.18, ALogP 3.68, HBA 3, HBD 3, PSA 56.65, QED 0.29
Compound (SMILES): COCC/N=c1\scc(-c2cccs2)n1/N=C(\C)c1ccco1
InChIKey: QSEXTKQPFOPHJI-JFXMLQPQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.47, ALogP 3.69, HBA 7, HBD 0, PSA 52.02, QED 0.5
Compound (SMILES): C/C(=N/Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)cc1
InChIKey: LFPIXOGEWFJVKC-PKAZHMFMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.45, ALogP 5.35, HBA 5, HBD 2, PSA 70.4, QED 0.36
Compound (SMILES): COc1ccccc1NC1=C(NC(C)=O)C(=O)c2ccccc2C1=O
InChIKey: TXCODSUFKLMVKJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.35, ALogP 2.53, HBA 5, HBD 2, PSA 84.5, QED 0.9
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
InChIKey: ISIPAHVMEJHZSV-AFUMVMLFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.49, ALogP 3.59, HBA 8, HBD 2, PSA 123.46, QED 0.41
Compound (SMILES): CN(C)c1nc(N/N=C/c2ccccc2O)nc(Nc2ccc(F)cc2)n1
InChIKey: AXZWNDUUVWCUGC-RGVLZGJSSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 367.39, ALogP 2.97, HBA 8, HBD 3, PSA 98.56, QED 0.45
Compound (SMILES): C/N=C1\C(=O)c2ccccc2C(O)=C1N(C(C)=O)c1ccc(Br)cc1
InChIKey: PACLHVGYDDLTDQ-PGMHBOJBSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 23919 nM (pChEMBL 4.619999885559082)
Descriptors: MW 399.24, ALogP 4, HBA 4, HBD 1, PSA 69.97, QED 0.83
Compound (SMILES): Nc1c(Cl)ncnc1N/N=C/c1ccc2ccccc2n1
InChIKey: XCUYWYTVCBQNIE-FBCYGCLPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.74, ALogP 2.71, HBA 6, HBD 2, PSA 89.08, QED 0.44
Compound (SMILES): C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCCO2
InChIKey: FDDSKCAAOSZTEC-XDHOZWIPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.34, ALogP 3.45, HBA 5, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): Cc1ccccc1/N=C/C=C1\N(C)c2ccccc2C1(C)C
InChIKey: YXFWFPCSDCGEMJ-GRDMYJHDSA-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 290.41, ALogP 5.01, HBA 2, HBD 0, PSA 15.6, QED 0.71
Compound (SMILES): C/C(=N\Nc1nccnc1Cl)c1ccc(F)cc1
InChIKey: XXJMCONSPXPKAA-CAOOACKPSA-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 264.69, ALogP 3.11, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): Nn1cnnc1N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: RCKZQUMRCGOJOE-CHHVJCJISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.28, ALogP 1.61, HBA 9, HBD 2, PSA 137.4, QED 0.32
Compound (SMILES): C/C(CCc1oc2ccccc2c1-c1ccc(C)o1)=N/O
InChIKey: GJFMVXPJVLELAJ-WQRHYEAKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2429 nM (pChEMBL 5.619999885559082)
Descriptors: MW 283.33, ALogP 4.78, HBA 4, HBD 1, PSA 58.87, QED 0.43
Compound (SMILES): CC1(C)OC(C)(C)C(/C=N/c2ccc(O)cc2)=C1O
InChIKey: MGIXPPINCIBFLE-CXUHLZMHSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  17050 nM (pChEMBL 4.76800012588501)
Descriptors: MW 261.32, ALogP 3.49, HBA 4, HBD 2, PSA 62.05, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2/C1=N\N=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: ZNYUHXNXWLSFHR-HRDZTEILSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 412.49, ALogP 3.88, HBA 5, HBD 1, PSA 66.29, QED 0.61
Compound (SMILES): Cc1csc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1
InChIKey: VZFBGCIVJNIEEI-LFYBBSHMSA-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: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.29, ALogP 2.51, HBA 7, HBD 2, PSA 100.65, QED 0.51
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: YOZPQVTVHKUPCG-BWJHVJOTSA-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 275.33, ALogP 2, HBA 6, HBD 0, PSA 48.11, QED 0.79
Compound (SMILES): O=C1C=C(Nc2ccccc2C(=O)O)c2ccccc2C1=O
InChIKey: DKNWWFXZRIJCFI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.28, ALogP 2.6, HBA 4, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Cc1ccc(/N=C/c2cc3c(cc2O)OC(N)=C(C#N)C3c2ccccc2)cc1
InChIKey: IICZKIMBLOMLNG-MZJWZYIUSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 381.44, ALogP 4.67, HBA 5, HBD 2, PSA 91.63, QED 0.65
Compound (SMILES): COCCC/N=C(\c1ccco1)n1c(=S)nc(-c2ccco2)n(CCCOC)c1=S
InChIKey: XOOOKIQJHDINBQ-HEHNFIMWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.57, ALogP 4.36, HBA 10, HBD 0, PSA 79.85, QED 0.2
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2cccc(Br)c2)c1
InChIKey: FKZZCKMJBLONSL-ZMOGYAJESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 484.38, ALogP 5.05, HBA 4, HBD 3, PSA 82.95, QED 0.25
Compound (SMILES): CNC(=S)N/N=C/c1cn(CCOc2ccccc2OC)c2ccccc12
InChIKey: AJVHCGUBAYKZNF-LPYMAVHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.49, ALogP 3.16, HBA 5, HBD 2, PSA 59.81, QED 0.37
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: XUVHXSZZCICDTF-XMHGGMMESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 9923 nM (pChEMBL 5)
Descriptors: MW 283.72, ALogP 3.51, HBA 4, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): Clc1cccc(N/N=C/c2ccc(N3CCOCC3)s2)c1
InChIKey: WERBWWDCJCBAOD-GZTJUZNOSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  71280 nM (pChEMBL 4.146999835968018)
Descriptors: MW 321.83, ALogP 3.68, HBA 5, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(O)c3ccccc3n2)cc1
InChIKey: KIEYJTXJLRUFBJ-CXUHLZMHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.29, ALogP 2.49, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccn1C)=C\c1ccco1
InChIKey: MPVMJLIGSOLTPH-WBJPGKSWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.32, ALogP 2.37, HBA 4, HBD 1, PSA 59.53, QED 0.67
Compound (SMILES): Oc1ccccc1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: ZBQBTXMGTASJET-FYJGNVAPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.36, ALogP 4.69, HBA 3, HBD 2, PSA 61.27, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccc(O)cc3)ccc21
InChIKey: YLEJAJAJEBXBEW-OEAKJJBVSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4514 nM (pChEMBL 5.340000152587891)
Descriptors: MW 357.41, ALogP 4.28, HBA 4, HBD 2, PSA 66.62, QED 0.42
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cs2)ccc1O
InChIKey: NKGQBBLXXMEKLM-OEAKJJBVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.59, ALogP 4.14, HBA 8, HBD 2, PSA 104.12, QED 0.38
Compound (SMILES): Br.O=C(O)Cc1sc(N/N=C\c2ccccc2)nc1-c1ccccc1
InChIKey: OBLBPTFTAXMFLQ-JHMJKTBASA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  27700 nM (pChEMBL 4.558000087738037)
Descriptors: MW 337.4, ALogP 3.88, HBA 5, HBD 2, PSA 74.58, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccc(F)cc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: DDJAVDROWBVAEH-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 548.6, ALogP 3.18, HBA 7, HBD 2, PSA 115.89, QED 0.49
Compound (SMILES): O/C(=C\C=N\c1cccc(O)c1)c1ccccc1
InChIKey: ZQKUWBFVUCLMDY-CKOAPEAFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  1030 nM (pChEMBL 5.986999988555908)
Descriptors: MW 239.27, ALogP 3.69, HBA 3, HBD 2, PSA 52.82, QED 0.63
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: ULOQRTSGZFTITF-REZTVBANSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.36, ALogP 2.28, HBA 5, HBD 3, PSA 96.16, QED 0.51
Compound (SMILES): O=C(O)c1cccc(NC(=S)N/N=C/c2ccccc2OCc2ccc(Br)cc2)c1
InChIKey: UIBGAZZSQZORDP-ZMOGYAJESA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  3730 nM (pChEMBL 5.427999973297119)
Descriptors: MW 484.38, ALogP 5.05, HBA 4, HBD 3, PSA 82.95, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(C)=C2C)cc1
InChIKey: NFJUZUJPZBSEOT-PEZBUJJGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.36, ALogP 2.3, HBA 4, HBD 0, PSA 72.8, QED 0.8
Compound (SMILES): CCCCn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: VRDUYENILPANKB-DEDYPNTBSA-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 332.41, ALogP 4.16, HBA 5, HBD 2, PSA 70.89, QED 0.41