lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1C#N
InChIKey: JTNAFXIQJPGICF-AUEPDCJTSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.83, ALogP 4.68, HBA 8, HBD 1, PSA 126.58, QED 0.33
Compound (SMILES): O=C(CN1CC(c2ccccc2)CC1=O)N/N=C/c1cc(Br)ccc1O
InChIKey: LSBJKQQJFCXWKZ-UFFVCSGVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.28, ALogP 2.62, HBA 4, HBD 2, PSA 82, QED 0.58
Compound (SMILES): O=[N+]([O-])C(=C\Nc1ccccc1O)/C=N/c1ccccc1O
InChIKey: NZPHMFNIALMFGE-MMWOBTGRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.29, ALogP 3.03, HBA 6, HBD 3, PSA 107.99, QED 0.34
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1O
InChIKey: XYFHFTMMDCERTL-CXUHLZMHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 3.46, HBA 6, HBD 2, PSA 66.74, QED 0.57
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1cccc2ccccc12
InChIKey: PJDUKSBRWQYPCT-LICLKQGHSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4546 nM (pChEMBL 5.340000152587891)
Descriptors: MW 294.31, ALogP 1.96, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): Oc1cccc(/C=N/Nc2cccc3cccnc23)c1
InChIKey: QZWAXTKQEOEKLZ-WOJGMQOQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 263.3, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): O=c1oc2ccccc2nc1/C=C(O)/C=C\c1ccccc1
InChIKey: SLKUYXGMWFCOTI-QDUUWUCGSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 291.31, ALogP 3.8, HBA 4, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O
InChIKey: PJTJMBGVLYBKCZ-WLRTZDKTSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 280.67, ALogP 1.69, HBA 7, HBD 4, PSA 110.86, QED 0.39
Compound (SMILES): Clc1ccc(N/N=C/c2cccnc2)cc1
InChIKey: WQWTYNSIOFZNGG-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 231.69, ALogP 3.18, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)c3ccc(CN(c4cccc(Cl)c4Cl)S(C)(=O)=O)cc3)c(Cl)nc2c1
InChIKey: FLANXKCBZYCFRD-AMVVHIIESA-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 591.9, ALogP 5.93, HBA 6, HBD 1, PSA 100.96, QED 0.16
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/Nc3nc(C)cc(C)n3)c(=O)n2c1
InChIKey: KWHNNQSFQZCLFS-CNHKJKLMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.79, ALogP 2.51, HBA 7, HBD 1, PSA 84.54, QED 0.45
Compound (SMILES): Oc1c(/C=N/c2ccccc2Cl)[nH]c2ccccc12
InChIKey: SNVYDTZLVCXBJZ-RQZCQDPDSA-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 270.72, ALogP 4.28, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccco2)nc2ccccc12
InChIKey: KBIAAFSORHPISW-VCHYOVAHSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 325.39, ALogP 3.38, HBA 5, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): O=C(O)c1cccc(N/N=C/C2=C(Cl)c3cc(Cl)ccc3SC2)c1
InChIKey: AGVUNFQPIWHNIU-DNTJNYDQSA-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 = 1771 nM (pChEMBL 5.75)
Descriptors: MW 379.27, ALogP 5.19, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): COc1ccc(/C(O)=C/C=N/c2cccc(C)n2)cc1OC
InChIKey: JGKNKBBHEFQHOQ-XYZJYNETSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.34, ALogP 3.71, HBA 5, HBD 1, PSA 63.94, QED 0.67
Compound (SMILES): C/C(=C\C(=S)Nc1ccccc1)Nc1cccc2ccccc12
InChIKey: PHJQAJXXAJYUHK-CCEZHUSRSA-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 318.44, ALogP 5.6, HBA 2, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(O)cc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: VPOONYWIGVSBME-FLFQWRMESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.39, ALogP 4.5, HBA 4, HBD 2, PSA 73.13, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1
InChIKey: OTUKGIWQURYYMZ-LICLKQGHSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.38, ALogP 2.71, HBA 4, HBD 3, PSA 82.95, QED 0.44
Compound (SMILES): COc1cc(C(=O)O/N=C2/C=C(C)C(=O)C=C2C)cc(OC)c1OC
InChIKey: ASQNBYMCDOCGTP-UYRXBGFRSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.35, ALogP 2.7, HBA 7, HBD 0, PSA 83.42, QED 0.46
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)ccc1Cl
InChIKey: OWKUHKATGLRDHZ-AWQFTUOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.75, ALogP 4.05, HBA 7, HBD 2, PSA 130.86, QED 0.37
Compound (SMILES): COc1cc(/C=N/NC(=S)NC2CC3CCC2C3)ccc1O
InChIKey: GOOGNNJDJPBQBT-RQZCQDPDSA-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  48760 nM (pChEMBL 4.311999797821045)
Descriptors: MW 319.43, ALogP 2.39, HBA 4, HBD 3, PSA 65.88, QED 0.45
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc(OC)c(OC)c2)/c(=N/c2ccc(F)cc2)s1
InChIKey: IHTKABADEZYSSI-LNVKXUELSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.46, ALogP 3.13, HBA 8, HBD 0, PSA 79.12, QED 0.56
Compound (SMILES): Oc1ccc(Br)cc1/C=N/n1cnc2ccccc21
InChIKey: VUPLVNXXLZLDAX-CAOOACKPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.16, ALogP 3.39, HBA 4, HBD 1, PSA 50.41, QED 0.74
Compound (SMILES): Cc1ccc(/C=N\NC(=O)C2COc3cc4ccccc4cc3O2)o1
InChIKey: NMHPDXAMPMSCAJ-JMIUGGIZSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 336.35, ALogP 3.03, HBA 5, HBD 1, PSA 73.06, QED 0.59
Compound (SMILES): Clc1cccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)c1Cl
InChIKey: UGAXFBRRNXWQOZ-ZVHZXABRSA-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  14510 nM (pChEMBL 4.8379998207092285)
Descriptors: MW 401.29, ALogP 5.84, HBA 4, HBD 0, PSA 37.97, QED 0.52
Compound (SMILES): C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(-n2ccnc2)cc1.O=S(=O)(O)O
InChIKey: NOVNASSXQGVWLZ-UNUAAEKOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.35, ALogP 3.41, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): CCc1nnc(S)n1/N=C/C(C)=C\c1ccccc1
InChIKey: MWLVTUMJELRASM-LFHBGGBDSA-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 272.38, ALogP 3.07, HBA 5, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): COc1ccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)cc1
InChIKey: KRYMHFJIXIVISB-ZMOGYAJESA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.43, ALogP 3.51, HBA 7, HBD 0, PSA 66.46, QED 0.46
Compound (SMILES): COc1cc(/C=N/N(C)c2ccccc2)cc(Cl)c1O
InChIKey: CXTHNYNLOKLZLJ-LICLKQGHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.75, ALogP 3.52, HBA 4, HBD 1, PSA 45.06, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccco3)c3ccccc3n2)cc1C
InChIKey: MYULHDUTOAMCPM-ZMSVTBESSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.46, ALogP 5.54, HBA 4, HBD 1, PSA 67.49, QED 0.36
Compound (SMILES): O=C(CCn1cnc2ccccc21)N/N=C/c1ccccc1O
InChIKey: UMJWPFBRHSADFB-YBFXNURJSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 308.34, ALogP 2.28, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): CC1=C(C)/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O
InChIKey: HBNYMWXXUGEESV-SQFISAMPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.33, ALogP 2.22, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): C/C(=N\Nc1nc(-c2cc(C)ccc2C)cs1)c1cc2ccccc2oc1=O
InChIKey: OTNJTWXVHOWSBJ-BUVRLJJBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.48, ALogP 5.37, HBA 6, HBD 1, PSA 67.49, QED 0.29
Compound (SMILES): COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)c(OC)c1OC
InChIKey: RPOONTYLVSDHLY-UDWIEESQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.46, ALogP 3.58, HBA 8, HBD 0, PSA 70.76, QED 0.46
Compound (SMILES): O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O
InChIKey: JCHNLKWQETXWGW-CAOOACKPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.41, ALogP 0.79, HBA 9, HBD 4, PSA 127.51, QED 0.34
Compound (SMILES): Cc1nnc(N/N=C/c2cc(C)n(-c3ccc(F)cc3)c2C)n1N.Cl
InChIKey: FEAFYDLTYCMPOT-MYHMWQFYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.37, ALogP 2.29, HBA 7, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccccc1)c1csc(Nc2ccccc2)n1
InChIKey: HKURHPZOMWCKLB-HAVVHWLPSA-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 = 3222 nM (pChEMBL 5.489999771118164)
Descriptors: MW 366.45, ALogP 4.27, HBA 7, HBD 2, PSA 75.61, QED 0.37
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: FBJSOOOJXVOJAL-LPYMAVHISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.45, ALogP 4.75, HBA 6, HBD 2, PSA 79.51, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: XLOFTZPVFHISJO-BUVRLJJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 352.4, ALogP 4.06, HBA 4, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ncccc12)c1cccc(Br)c1
InChIKey: GKUPVDUJJGVFGI-KEBDBYFISA-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 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.21, ALogP 3.47, HBA 4, HBD 2, PSA 74.58, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)OCCO2
InChIKey: MAGPIMSORQJBRF-RQZCQDPDSA-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 343.3, ALogP 1.84, HBA 7, HBD 2, PSA 123.29, QED 0.5
Compound (SMILES): O=C1Nn2c(nc3c(c2=O)CCC3)/C1=N/Nc1cccc(Cl)c1
InChIKey: CLBYWVGOVKLLAU-UNOMPAQXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.75, ALogP 1.29, HBA 6, HBD 2, PSA 88.38, QED 0.81
Compound (SMILES): CC1=C(C#N)C(=O)N(CCCO)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: WZQKAYDNQHZEQS-SILNSSARSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.38, ALogP 1.42, HBA 6, HBD 1, PSA 97, QED 0.82
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cn(Cc3ccccc3F)c3ccccc23)cc1
InChIKey: HJSYMFSLQFSSPA-DHRITJCHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  64080 nM (pChEMBL 4.192999839782715)
Descriptors: MW 387.41, ALogP 4.97, HBA 4, HBD 2, PSA 66.62, QED 0.36
Compound (SMILES): CCOc1cccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c1O
InChIKey: LPGGQSCGNNJPPA-LICLKQGHSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 360.4, ALogP 3.02, HBA 6, HBD 3, PSA 109.02, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1ccc(F)cc1)c1ccccn1
InChIKey: PHKNHJHCBOJBTD-LICLKQGHSA-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 257.27, ALogP 2.37, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): CCCN(/C=N/c1sc2c(c1C#N)CCCCC2)CCC
InChIKey: LOZVQUBWZGODMC-CPNJWEJPSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.48, ALogP 4.67, HBA 3, HBD 0, PSA 39.39, QED 0.44
Compound (SMILES): C/C(CC(C)(C)C1CCCCC1)=N\NC(N)=S
InChIKey: GZHYISGBALYJAE-XNTDXEJSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.43, ALogP 3.19, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(=O)c1ccncc1
InChIKey: GSBSAZLHADMKOJ-RQZCQDPDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.3, ALogP 1.77, HBA 7, HBD 1, PSA 115.95, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)c(C)c1
InChIKey: SQJSGUXHLPYCJY-XAYXJRQQSA-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 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 474.54, ALogP 4.68, HBA 5, HBD 2, PSA 112.9, QED 0.56
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1
InChIKey: NAZXPGOWNUINLU-WSDLNYQXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.28, ALogP 3.84, HBA 6, HBD 0, PSA 88.28, QED 0.4
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1
InChIKey: DJZSZXWNCAOMDQ-YDZHTSKRSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.81, ALogP 4.7, HBA 5, HBD 2, PSA 87.99, QED 0.27
Compound (SMILES): Oc1ccccc1/N=C/c1ccc[nH]1
InChIKey: YJSKEQJZATYELD-MDWZMJQESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.21, ALogP 2.47, HBA 2, HBD 2, PSA 48.38, QED 0.7
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cc(Br)cc(Br)c2O)c1
InChIKey: KXEFYLLVDPYZBT-REZTVBANSA-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 414.05, ALogP 4.06, HBA 4, HBD 3, PSA 81.92, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc3c(n2)/C(=N/O)CC/C3=N\O)cc1
InChIKey: INGYIBGIPWINEO-OTYYAQKOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.28, ALogP 1.73, HBA 7, HBD 2, PSA 95.89, QED 0.61
Compound (SMILES): Cn1cccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl
InChIKey: CNLDMALHCJNTIR-CAOOACKPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.25, ALogP 3.76, HBA 6, HBD 1, PSA 48, QED 0.58
Compound (SMILES): Cc1cc(C)n(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)n1
InChIKey: BNTRVQVADDUYIL-VIZOYTHASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10794 nM (pChEMBL 4.9670000076293945)
Descriptors: MW 317.31, ALogP 1.26, HBA 7, HBD 2, PSA 122.65, QED 0.49
Compound (SMILES): Cc1ncc(CO)c(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O
InChIKey: QXPIWPPRIKEQDC-CGOBSMCZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.28, ALogP 2.45, HBA 6, HBD 3, PSA 90.63, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(O)c1
InChIKey: SSEZRFYDGVTHOK-BUVRLJJBSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.44, ALogP 3.41, HBA 7, HBD 2, PSA 101.63, QED 0.37
Compound (SMILES): Cc1no[n+]([O-])c1COc1cccc(/C=N/Nc2nncn2N)c1
InChIKey: VIWWALJGIWUWAQ-GIDUJCDVSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.31, ALogP -0.05, HBA 10, HBD 2, PSA 143.32, QED 0.28
Compound (SMILES): CN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(C)c2=O)C(C)(C)c2ccccc21
InChIKey: NXFPIPUJFMOXNJ-YBUXZEIISA-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 521.65, ALogP 3.61, HBA 7, HBD 1, PSA 69.94, QED 0.44
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cc2c(ccc3ccccc32)o1
InChIKey: BYOYASAICAHUNR-SKRBABGKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9730 nM (pChEMBL 5.01200008392334)
Descriptors: MW 340.38, ALogP 5.02, HBA 3, HBD 1, PSA 54.6, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)n1-c1ccccc1
InChIKey: PAOMXTMEGYGJOW-SRZZPIQSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.39, ALogP 2.97, HBA 6, HBD 4, PSA 107.08, QED 0.32
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccccn2)cc1OC
InChIKey: GTMGOATVZUJYOY-MFKUBSTISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.45, ALogP 4.4, HBA 7, HBD 1, PSA 73.56, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccoc2C)cc1
InChIKey: OQBDOAZKOJBAOB-FOKLQQMPSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.32, ALogP 3.8, HBA 6, HBD 2, PSA 101.52, QED 0.45
Compound (SMILES): Cc1nnc(O)nc1N/N=C/c1ccco1
InChIKey: BHTLMFVNGMMZQD-BJMVGYQFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.2, ALogP 0.92, HBA 7, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: JZGOBJGQFXAMSR-YDZHTSKRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N\N=C2c3ccccc3-c3ccccc32)c1O
InChIKey: CNEZTGQSLMTCBY-MTJSOVHGSA-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 343.34, ALogP 4.15, HBA 5, HBD 1, PSA 88.09, QED 0.34
Compound (SMILES): C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12
InChIKey: NJIKLALXAPYTCW-BUVRLJJBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.47, ALogP 3.38, HBA 8, HBD 3, PSA 103.35, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: GNZKYWDVQRKXDL-LICLKQGHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 355.38, ALogP 2.94, HBA 8, HBD 1, PSA 95.44, QED 0.32
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1cccc(C)c1
InChIKey: ZTBUBWXLRCXSOT-ZCXUNETKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.38, ALogP 3.65, HBA 4, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2nnnc2N)c(O)c1
InChIKey: ZKIHTCZCKHEBBF-RIYZIHGNSA-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 275.32, ALogP 0.69, HBA 8, HBD 2, PSA 105.45, QED 0.78
Compound (SMILES): O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1cccc(Br)c1
InChIKey: CQCCFFSLGUTDSM-LSFURLLWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.2, ALogP 4.03, HBA 3, HBD 2, PSA 53.49, QED 0.59
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1cccs1
InChIKey: IPOYPASHMASOHF-NTEUORMPSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.39, ALogP 3.18, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2cc(C)ccc2[nH]1
InChIKey: GIEJOHSDEDUIKL-RUORAUPOSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.36, ALogP 3.34, HBA 5, HBD 3, PSA 96.55, QED 0.35
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1
InChIKey: YZALTYFOCATYBV-BENRWUELSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1cc(O)ccc1Br
InChIKey: LORAIYRAEUJSOA-YDZHTSKRSA-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 = 5713 nM (pChEMBL 5.239999771118164)
Descriptors: MW 425.28, ALogP 4.35, HBA 4, HBD 2, PSA 70.92, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIKey: BVSCZWKUKSCRLK-XDHOZWIPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.26, ALogP 4.75, HBA 3, HBD 1, PSA 35.83, QED 0.79
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2
InChIKey: KTRRUWMJMNXPMQ-DEDYPNTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.23, ALogP 3.65, HBA 6, HBD 1, PSA 78.89, QED 0.68
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3ccc(O)cc3O)cc2)c1
InChIKey: GTAPYAIIWYXPPJ-VULFUBBASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 418.49, ALogP 4.87, HBA 5, HBD 3, PSA 91.15, QED 0.38
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c1
InChIKey: OGLMZOJADQEBTA-RGVLZGJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.32, ALogP 2.8, HBA 5, HBD 2, PSA 104.79, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)c1cc(C(C)C)n[nH]1)c1ccco1
InChIKey: UKVGXSWHWMKYFJ-NTEUORMPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.3, ALogP 2.28, HBA 4, HBD 2, PSA 83.28, QED 0.65
Compound (SMILES): Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1
InChIKey: LSICYZSYPLJLKI-RGVLZGJSSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.37, ALogP 3.84, HBA 6, HBD 1, PSA 85.35, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccccc1O
InChIKey: HBZUFNTXGGIEMG-NLRVBDNBSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.49, ALogP 4.1, HBA 4, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): ON=C1/C(=N\O)CC2(C/C1=N/O)OCCO2
InChIKey: RDCIKEVIDOSXDO-OZDSWYPASA-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 229.19, ALogP 0.01, HBA 8, HBD 3, PSA 116.23, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(C)cc1
InChIKey: XYKOWDNGXCUZBU-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.43, ALogP 2.75, HBA 4, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): Cc1cc(N2CCCC2)ccc1/C=N/n1cnnc1
InChIKey: FUUWDMXWVSAURT-RQZCQDPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.32, ALogP 2.07, HBA 5, HBD 0, PSA 46.31, QED 0.79
Compound (SMILES): COC(=O)c1ccc(/C=N/Nc2nc(C)c(C)s2)cc1
InChIKey: ZONHLVRESFXPIM-OVCLIPMQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.36, ALogP 2.99, HBA 6, HBD 1, PSA 63.58, QED 0.53
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccccc3O)ccc21
InChIKey: XRKPKUBQPYIRRP-CIAFOILYSA-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 336.4, ALogP 3.22, HBA 5, HBD 2, PSA 79.51, QED 0.57
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c1O
InChIKey: YAUYUFMPMBGFKL-LPYMAVHISA-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 405.41, ALogP 3.04, HBA 7, HBD 2, PSA 122.65, QED 0.26
Compound (SMILES): CCN(CC)c1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1
InChIKey: MCPAZAGPIZZMIK-CPNJWEJPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.4, ALogP 3.19, HBA 4, HBD 0, PSA 37.6, QED 0.79
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: XNWAVXOFYMNWHM-XAYXJRQQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.51, ALogP 2.39, HBA 9, HBD 0, PSA 117.15, QED 0.22
Compound (SMILES): C/N=C1\S/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1C
InChIKey: ZFHMIFJLPCVPHQ-FEGCFHEDSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.41, ALogP 2.96, HBA 4, HBD 0, PSA 35.91, QED 0.79
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIKey: WYTYBZLFHVSJAB-RIYZIHGNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: KHUBWTYTOXSIPC-SJVSIACESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 462.42, ALogP 2.63, HBA 8, HBD 5, PSA 174.39, QED 0.12
Compound (SMILES): CCOC(=O)C(/C=N/c1ncccc1C)=C(/O)OCC
InChIKey: WXXFJZJGEWIUHR-XXDWKQJCSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.31, ALogP 2.46, HBA 6, HBD 1, PSA 81.01, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C)o1
InChIKey: FXIHHVGINKNRKU-LICLKQGHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.29, ALogP 3.3, HBA 4, HBD 2, PSA 66.21, QED 0.56