lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1ccc(Br)o1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIKey: UVIFERAYLTZJQN-WVVFEJFTSA-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 483.28, ALogP 3.87, HBA 6, HBD 2, PSA 126.84, QED 0.23
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1Cl)N/N=C/c1ccccc1
InChIKey: ZWKOMYUALCFNRT-XDHOZWIPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.79, ALogP 3.21, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIKey: SVXPZUCBUPMPKL-JVWAILMASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.47, ALogP 5.26, HBA 4, HBD 1, PSA 63.83, QED 0.35
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: JHRXGZWHHGANFJ-ZMOGYAJESA-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 431.46, ALogP 3.98, HBA 10, HBD 4, PSA 129.72, QED 0.23
Compound (SMILES): CCOc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O
InChIKey: YDHDGMFTIJVYJZ-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.37, ALogP 2.83, HBA 8, HBD 2, PSA 96.93, QED 0.43
Compound (SMILES): CN(C)/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SCBVCOBSFZUCNV-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.29, ALogP 2.82, HBA 3, HBD 0, PSA 31.2, QED 0.62
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc(Cl)cc3)o2)ccc1Cl
InChIKey: HKWMOIVOYBWHTM-UFFVCSGVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 375.21, ALogP 5.4, HBA 4, HBD 2, PSA 74.83, QED 0.46
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: QJXZWTJGKKYBCR-SSDVNMTOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.59, ALogP 4.55, HBA 7, HBD 2, PSA 83.03, QED 0.24
Compound (SMILES): COc1ccc(C2=C(SC)C/C2=N\C(C)(C)C)cc1
InChIKey: VAFXEDSHHMPNAU-GHRIWEEISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.42, ALogP 4.41, HBA 3, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)O/N=C2\CC3CCC2(C)C3(C)C)cc1
InChIKey: NXAITCVPAUWQJG-XDJHFCHBSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.39, ALogP 4.35, HBA 3, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): O=c1c2ccccc2ncn1/N=C/c1ccccc1
InChIKey: GPQDPPIXNLRXPD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.27, ALogP 2.28, HBA 4, HBD 0, PSA 47.25, QED 0.65
Compound (SMILES): Oc1ccc(/C=N/NC2=NCCCCC2)c(O)c1
InChIKey: RQPWSMAAULZNTD-OQLLNIDSSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  25092 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.3, ALogP 1.99, HBA 5, HBD 3, PSA 77.21, QED 0.55
Compound (SMILES): CC(C)(C)c1csc(N/N=C/c2cccnc2)n1
InChIKey: ANLNHRCBFMOQRX-OVCLIPMQSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.37, ALogP 3.28, HBA 5, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): Cc1ccc(-c2[nH]ncc2/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: JDWQBGJYOHYBSR-LQKURTRISA-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 > 3180 nM (pChEMBL 5.498000144958496)
Descriptors: MW 435.49, ALogP 4.56, HBA 6, HBD 1, PSA 85.16, QED 0.4
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)c1O
InChIKey: FDNICFQJVPCJJP-UFWORHAWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.24, ALogP 2.88, HBA 6, HBD 2, PSA 88.22, QED 0.52
Compound (SMILES): COc1cc(N/N=C(\C)c2ccc(O)c(C)c2)nc(-c2ccccc2)n1
InChIKey: CXXHZORKUDMCCW-OEAKJJBVSA-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 348.41, ALogP 4, HBA 6, HBD 2, PSA 79.63, QED 0.54
Compound (SMILES): Cn1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)ccc1=O
InChIKey: ZOLLBPSTQVLDTB-VXLYETTFSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.34, ALogP 2.01, HBA 5, HBD 2, PSA 83.69, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/c3nc[nH]n3)o2)cc1Cl
InChIKey: JIAITZIAVOMCNL-FRKPEAEDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.72, ALogP 3.78, HBA 4, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): Cc1cccc(N/N=C(\C(N)=O)C2=NC(C)(C)Cc3ccccc32)c1
InChIKey: SBHSRIFPIWEMKR-MOHJPFBDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.42, ALogP 3.07, HBA 4, HBD 2, PSA 79.84, QED 0.67
Compound (SMILES): CSc1nc(/C=C2\C=Nc3ccccc32)c(O)[nH]1
InChIKey: JHFSQZFFXWWVQM-SOFGYWHQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.32, ALogP 3.09, HBA 4, HBD 2, PSA 61.27, QED 0.81
Compound (SMILES): COc1ccc(N/N=C(/Oc2ccc([N+](=O)[O-])cc2)C(C)=O)cc1
InChIKey: FXDMDBVSJALYPJ-FBMGVBCBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.31, ALogP 3, HBA 7, HBD 1, PSA 103.06, QED 0.38
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(OC)cc2)c1/C=N/O
InChIKey: SQYBJOUCZYSCCG-UDWIEESQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.43, ALogP 3.63, HBA 8, HBD 1, PSA 85.94, QED 0.3
Compound (SMILES): C/C(=N\Nc1cc(C)nc(-c2ccccc2O)n1)c1ccccc1O
InChIKey: XJVPYGXUZHQAQH-LPYMAVHISA-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 = 5366 nM (pChEMBL 5.269999980926514)
Descriptors: MW 334.38, ALogP 3.7, HBA 6, HBD 3, PSA 90.63, QED 0.5
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccc(O)cc2)nc1-c1cccs1
InChIKey: SWFVPBGTOPXYQV-MFOYZWKCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.45, ALogP 3.98, HBA 7, HBD 3, PSA 86.61, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)cc2Cl)s1
InChIKey: WUBDEBMJRSRELF-MKMNVTDBSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 301.15, ALogP 4.71, HBA 4, HBD 0, PSA 55.5, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C)cc1
InChIKey: RPWQOLKOIURRNH-ZVHZXABRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.44, ALogP 4.25, HBA 6, HBD 1, PSA 103.06, QED 0.33
Compound (SMILES): O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: XAMJYUMTODNNNF-QPSGOUHRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 534, ALogP 3.56, HBA 4, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(C)c1
InChIKey: AHILHEZCIMYLDM-FMCGGJTJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.41, ALogP 3.79, HBA 5, HBD 2, PSA 101.13, QED 0.47
Compound (SMILES): COc1cc(/C=N\NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIKey: SJMXHPPJUHWIPD-OCKHKDLRSA-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  16530 nM (pChEMBL 4.7820000648498535)
Descriptors: MW 372.34, ALogP 1.19, HBA 7, HBD 3, PSA 143.16, QED 0.38
Compound (SMILES): N#Cc1c(/N=C/N2CCOCC2)sc2c1CCCCC2
InChIKey: XCFKEYDXZQLRIS-GZTJUZNOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.4, ALogP 2.88, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): COc1ccccc1N(/N=C1\Sc2ccccc2C1=O)C(C)=O
InChIKey: QYEYTJAHIFEBPH-ZCXUNETKSA-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 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 326.38, ALogP 3.35, HBA 5, HBD 0, PSA 58.97, QED 0.81
Compound (SMILES): CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(O)cc1
InChIKey: UPTZHMXVDFHCMU-OBGWFSINSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.49, ALogP 3.79, HBA 4, HBD 2, PSA 78.76, QED 0.35
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: DZRUYDMMWXHFCN-BHGWPJFGSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.27, ALogP 4.22, HBA 6, HBD 3, PSA 133.93, QED 0.26
Compound (SMILES): O=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Br)o1
InChIKey: VXGXANYCAKQJKR-QRVIBDJDSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.28, ALogP 4.66, HBA 5, HBD 1, PSA 72.42, QED 0.37
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cccc(F)c1
InChIKey: INOKJENDVYITMZ-BHGWPJFGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.31, ALogP 4.87, HBA 3, HBD 1, PSA 54.6, QED 0.4
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2sc(C(N)=O)c(N)c2C1c1ccncc1
InChIKey: KEVRDIXHKNRLJS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 2.48, HBA 7, HBD 3, PSA 123.82, QED 0.74
Compound (SMILES): C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(Cl)s1
InChIKey: WBULSBOQHVEFHS-OVCLIPMQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.76, ALogP 3.94, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(O)cc1O
InChIKey: JQXUPGQHWCPLBO-FSJBWODESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.4, ALogP 3.68, HBA 5, HBD 3, PSA 94.81, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccn1
InChIKey: XPODSOLYNXBUSA-RCCKNPSSSA-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 386.48, ALogP 2.02, HBA 5, HBD 1, PSA 91.73, QED 0.63
Compound (SMILES): CCC/C=N/Nc1nc2ccccc2s1
InChIKey: DLHMBOYBFULFTE-XYOKQWHBSA-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 219.31, ALogP 3.49, HBA 4, HBD 1, PSA 37.28, QED 0.63
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccc(OC)cc1
InChIKey: AEKLHLOFLZXLEF-DIULEBGUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.49, ALogP 3.47, HBA 8, HBD 1, PSA 94.54, QED 0.33
Compound (SMILES): Fc1ccccc1-c1ccc(/C=N/Nc2nc3ccccc3[nH]2)o1
InChIKey: LHFWMINOWZHNGG-RGVLZGJSSA-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 320.33, ALogP 4.41, HBA 4, HBD 2, PSA 66.21, QED 0.43
Compound (SMILES): CC(=O)/C(=N/Nc1ccc(C)cc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1
InChIKey: KINZBXQWHOAPKN-GNVQSUKOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.59, ALogP 5.47, HBA 7, HBD 1, PSA 72.17, QED 0.17
Compound (SMILES): O=C(/N=C1\SCC(=O)N1c1ccccc1Cl)c1ccco1
InChIKey: COHPYTDKVWIDFI-PEZBUJJGSA-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 320.76, ALogP 3.21, HBA 4, HBD 0, PSA 62.88, QED 0.85
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: UUZDZFURHMZYQO-QGMBQPNBSA-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 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 454.15, ALogP 4.35, HBA 6, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: LZIPXNVTYQCQDR-MMWWNLEXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.47, ALogP 4.17, HBA 6, HBD 1, PSA 52.3, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccoc2)cc1C
InChIKey: JQYLHQXGXNBYDC-OVCLIPMQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.28, ALogP 2.66, HBA 3, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccnc2)c(C)n1CC(C)C
InChIKey: XQBFAKVXFOKOAQ-VXLYETTFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.39, ALogP 2.92, HBA 4, HBD 1, PSA 59.28, QED 0.68
Compound (SMILES): C/C(=N/NC(=O)c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: WULPGKIJGNMBHD-YBEGLDIGSA-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 299.29, ALogP 2.45, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)o1
InChIKey: RRFFYTHKGKKIJK-GIDUJCDVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.13, ALogP 2.53, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): CC(=N/O)/C(C)=N\NC(=O)c1ccccn1
InChIKey: VNRYUSQMRVJBRN-FFNMSDODSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 220.23, ALogP 1.04, HBA 5, HBD 2, PSA 86.94, QED 0.45
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: INQPNHFKCIHJTC-CPNJWEJPSA-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 312.44, ALogP 2.75, HBA 3, HBD 2, PSA 39.66, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])cc(C)c2O)[nH]n1
InChIKey: AYMCYGLDHHRKGY-MKMNVTDBSA-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 303.28, ALogP 1.4, HBA 6, HBD 3, PSA 133.51, QED 0.45
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)cc1
InChIKey: BAACYPRKJXEXEE-QGOAFFKASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.44, ALogP 3.29, HBA 4, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)COc2cccc(C)c2)c1O
InChIKey: WGTWBTZUMHHRGU-UFFVCSGVSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 371.39, ALogP 1.35, HBA 6, HBD 3, PSA 109.25, QED 0.48
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCCO2
InChIKey: VBXPWAJJPXKHBI-VCHYOVAHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 3.4, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/C=C/c1ccco1
InChIKey: MUSJFLNMBQBELM-JLALNBPMSA-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 297.34, ALogP 2.77, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(C2CC2)[nH]n1
InChIKey: XDRKYEOHGVUZQQ-OVCLIPMQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.28, ALogP 1.45, HBA 4, HBD 2, PSA 83.03, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIKey: WBULCWSSFSCNJT-WYMPLXKRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.45, ALogP 3.77, HBA 7, HBD 1, PSA 120.13, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(-n2ccnc2)cc1
InChIKey: XHARPKGCLZIHDU-WPWMEQJKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.98, ALogP 4.48, HBA 6, HBD 2, PSA 105.45, QED 0.29
Compound (SMILES): O=C(CSCc1cccc(Cl)c1)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: CUJCCQNWSXZLIF-AFUMVMLFSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460, ALogP 4.11, HBA 5, HBD 1, PSA 71, QED 0.45
Compound (SMILES): Br.CCOC(=O)c1ccc(/N=c2\scc(C)n2CC)cc1
InChIKey: ASYSTZNYVWHDKS-YFKNTREVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.39, ALogP 3.29, HBA 5, HBD 0, PSA 43.59, QED 0.81
Compound (SMILES): Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCCCCC2)cc1
InChIKey: NRIDBKMYRRMJJH-XSFVSMFZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.4, ALogP 3.59, HBA 4, HBD 0, PSA 57.21, QED 0.64
Compound (SMILES): CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CC(C)C
InChIKey: KHYYSODBEADYEH-YBFXNURJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.47, ALogP 4.22, HBA 6, HBD 1, PSA 63.3, QED 0.68
Compound (SMILES): Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C3\CC4CC=CC34)cc2)c(Br)c1
InChIKey: FPVBOIBRAJSZDR-LKUDQCMESA-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 504.22, ALogP 5.78, HBA 3, HBD 1, PSA 50.69, QED 0.41
Compound (SMILES): C/C(=N/OCc1ccc(Br)cc1)c1ccccn1
InChIKey: PBNSAAZNKRYIIS-BOPFTXTBSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 305.18, ALogP 3.78, HBA 3, HBD 0, PSA 34.48, QED 0.64
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C)o1
InChIKey: XRUVIUMNXHNTRP-LFIBNONCSA-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 279.41, ALogP 3.11, HBA 3, HBD 2, PSA 49.56, QED 0.51
Compound (SMILES): C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1cccnc1
InChIKey: LYRHBDYLHIRALJ-NLRVBDNBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.48, ALogP 4.19, HBA 4, HBD 0, PSA 31.73, QED 0.65
Compound (SMILES): CC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1
InChIKey: XNGGBOVUGMQDFI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67485 nM (pChEMBL 4.171000003814697)
Descriptors: MW 248.33, ALogP 4.45, HBA 2, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(C#N)cc1
InChIKey: ZYNTZECQTZOVFU-DJKKODMXSA-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 305.17, ALogP 4.1, HBA 4, HBD 1, PSA 61.07, QED 0.69
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(N)cc1
InChIKey: CRRPSFRXTYVPDC-MHWRWJLKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.29, ALogP 3.01, HBA 5, HBD 2, PSA 93.55, QED 0.39
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2cc(C)n(CC(F)(F)F)c2C)n1
InChIKey: RVOQBGDLSFMEJK-FBCYGCLPSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 325.34, ALogP 3.52, HBA 5, HBD 1, PSA 55.1, QED 0.69
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: DHJHXGUOVSKGMP-MHWRWJLKSA-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 286.36, ALogP 2.88, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): Cn1/c(=N/N=C/c2ccccn2)sc2ccccc21
InChIKey: UXZPTGQYQYBVQO-CDEAFOTRSA-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 268.35, ALogP 2.57, HBA 5, HBD 0, PSA 42.54, QED 0.52
Compound (SMILES): C/N=C1/S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1C
InChIKey: NAZRLAPRFAUAEY-NIQTYAIASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1
InChIKey: JKCVGIORRWGGEN-GZTJUZNOSA-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 313.38, ALogP 2.79, HBA 3, HBD 2, PSA 74.32, QED 0.57
Compound (SMILES): S=C(N/N=C1\CCc2ccccc21)NC1CCCCC1
InChIKey: VRWJNKHRIGZIJT-OBGWFSINSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.43, ALogP 3.13, HBA 2, HBD 2, PSA 36.42, QED 0.65
Compound (SMILES): O=C(CC1SC(N/N=C/c2c[nH]c3ccccc23)=NC1=O)Nc1ccccc1
InChIKey: ZSMRUORMQGSPKX-WSDLNYQXSA-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 391.46, ALogP 3.12, HBA 5, HBD 3, PSA 98.71, QED 0.46
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: WKBONCKMQBTCKE-XDJHFCHBSA-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  37250 nM (pChEMBL 4.428999900817871)
Descriptors: MW 295.39, ALogP 3.12, HBA 4, HBD 0, PSA 28.07, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: NKOYTTWZDJNKOM-AFUMVMLFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.29, ALogP 4.82, HBA 4, HBD 1, PSA 67.24, QED 0.37
Compound (SMILES): N#C/C(=C(\O)Nc1cccc(Cl)c1)c1nc2ccccc2[nH]1
InChIKey: JZHIXRVDMIFDOU-FOWTUZBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.74, ALogP 4.08, HBA 4, HBD 3, PSA 84.73, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: PVIZKXRIZWZDEK-GZTJUZNOSA-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 344.33, ALogP 1.79, HBA 7, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): O=C(O)c1ccc(N/N=C/C2=Cc3ccccc3OC2)cc1
InChIKey: GYJFZWUZJTXRMN-VCHYOVAHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.31, ALogP 3.26, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)C1=NNC(=O)C1C)c1cccs1
InChIKey: MYPKKJSYZZBKSJ-KPKJPENVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.31, ALogP 0.71, HBA 5, HBD 2, PSA 82.92, QED 0.62
Compound (SMILES): C(=N/Nc1[nH]cnc2ncnc1-2)\c1cccs1
InChIKey: BGOIFGZUMZRGHS-SYZQJQIISA-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 244.28, ALogP 1.81, HBA 6, HBD 2, PSA 78.85, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C\c3ccc(O)c(O)c3)CC2)cc1
InChIKey: NKBRYAKDSAIRJT-BKUYFWCQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.5, ALogP 0.86, HBA 7, HBD 3, PSA 122.54, QED 0.35
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C(C)=C\c2ccco2)nnc1-c1ccccc1
InChIKey: OBVJTZIZWYNKSG-IALJSVHUSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 395.49, ALogP 3.86, HBA 7, HBD 1, PSA 85.31, QED 0.36
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C\C=N\NC(=O)c2ccncc2)O1
InChIKey: SWROKIJTBPBNIO-RZUCTFCESA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.39, ALogP 3.51, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: NNFHUIRZUPTECX-XNTDXEJSSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 311.41, ALogP 2.44, HBA 6, HBD 1, PSA 63.16, QED 0.69
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: ZHQFDFNOWCGLLO-RIYZIHGNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.25, ALogP 1.79, HBA 7, HBD 1, PSA 140.88, QED 0.49
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)nc1
InChIKey: DMRDBIFOILHUKV-WOJGMQOQSA-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.43, ALogP 2.26, HBA 6, HBD 2, PSA 94.89, QED 0.59
Compound (SMILES): COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O
InChIKey: XNWDIZDSFYAREL-DEDYPNTBSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.46, ALogP 2.23, HBA 9, HBD 2, PSA 99, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2ccccc2)c(O)c1
InChIKey: VKZXHNORZJCJDH-QGOAFFKASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.38, ALogP 3.68, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc(Cl)c(C(=O)O)c3)cc2OC)cc1
InChIKey: ZIKNNCHRZJGBJL-DHRITJCHSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  99340 nM (pChEMBL 4.002999782562256)
Descriptors: MW 454.87, ALogP 4.72, HBA 7, HBD 2, PSA 106.45, QED 0.22
Compound (SMILES): Cl.Nn1cnnc1N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: SNDBUJJWVFFMOR-QPZBGDMRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.01, ALogP 1.67, HBA 7, HBD 3, PSA 101.35, QED 0.43