lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n(-c2cccc(Cl)c2)n1
InChIKey: VCSUQZLXYTZUSA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.21, ALogP 5.23, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(C)cc(C3=NN=C(NC4CC4)SC3)c2C)cc1C
InChIKey: WOOZBUBGMIFTNL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.51, ALogP 4.27, HBA 5, HBD 1, PSA 41.68, QED 0.9
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccco3)C(=O)NC2=S)cc1
InChIKey: RECXNVIDPLENGY-GXDHUFHOSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 55316 nM (pChEMBL 4.260000228881836)
Descriptors: MW 342.38, ALogP 2.51, HBA 5, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): Cl.Cl.NCCSSCCN
InChIKey: YUFRRMZSSPQMOS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 152.29, ALogP 0.29, HBA 4, HBD 2, PSA 52.04, QED 0.44
Compound (SMILES): CN(C)C(=O)COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1
InChIKey: JLZDKNJXWPLGFL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.42, ALogP 3.99, HBA 5, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): COc1ccc([C@@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc1
InChIKey: IJLYHFDMMYWAIQ-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.36, ALogP 3.12, HBA 7, HBD 2, PSA 85.73, QED 0.73
Compound (SMILES): O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3
InChIKey: BWQWUWOYVDXHPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.35, ALogP 2.49, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: FCASVFSUSVDWJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.46, ALogP 3.24, HBA 7, HBD 1, PSA 96.36, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: WEKCFNFPWZCSIS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.28, ALogP 2.88, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4[nH]3)ccc2c1
InChIKey: XSJAMRUTJCSRNB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)C(c3nnnn3Cc3ccc(F)cc3)C(C)C)c(O)nc2c1
InChIKey: JDAHORHLNSAIED-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.57, ALogP 3.92, HBA 8, HBD 2, PSA 100.19, QED 0.38
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccc(O)cc1
InChIKey: BWXXUFGRRUXBMA-ZSOIEALJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.43, ALogP 3.29, HBA 5, HBD 2, PSA 54.26, QED 0.66
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2
InChIKey: INRMSLZELQFEHY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.81, ALogP 2.86, HBA 5, HBD 1, PSA 62.91, QED 0.84
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(SC4CCOC4=O)nc3c2)cc1
InChIKey: NOWOOBYETVYTST-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.47, ALogP 3.04, HBA 8, HBD 1, PSA 107.73, QED 0.61
Compound (SMILES): Clc1ccccc1-c1cc(NCc2ccccc2)ncn1
InChIKey: RTYBBVZWFHJOJO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.77, ALogP 4.41, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: XXMXAARVVSNIPY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.7, ALogP 2.5, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccn1
InChIKey: VKPMTGRKRHPLGR-UHFFFAOYSA-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 319.28, ALogP 2.94, HBA 5, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): CC(=O)NNC(=S)NC(=O)c1ccccc1
InChIKey: ISZGNMGBRFLINK-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.28, ALogP 0.34, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccco4)cc3n2)cc1
InChIKey: YJNQTXKPYWDWNA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.78, ALogP 4.23, HBA 5, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): CCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ZNKHQWGJWCXYRV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 372.49, ALogP 2.95, HBA 6, HBD 1, PSA 72.68, QED 0.49
Compound (SMILES): CCN1CCc2c(C#N)c(NCc3ccccc3)nc(NCCO)c2C1
InChIKey: XEFHXANTZBMWQK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.45, ALogP 2.35, HBA 6, HBD 3, PSA 84.21, QED 0.71
Compound (SMILES): CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(OC)cc1
InChIKey: BRIVLQZOUPGFGF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.48, ALogP 4.32, HBA 7, HBD 0, PSA 74.83, QED 0.43
Compound (SMILES): Cc1cc(C)n(Cc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)n1
InChIKey: UPVPOYQQRUAYDG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.37, ALogP 2.44, HBA 7, HBD 1, PSA 107.88, QED 0.56
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1
InChIKey: XJSRTQUZHVMKGP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.48, ALogP 2.42, HBA 7, HBD 1, PSA 114.63, QED 0.75
Compound (SMILES): Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1C1CC1
InChIKey: KZOJADBWAIIGOZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.42, ALogP 2.37, HBA 7, HBD 2, PSA 99.82, QED 0.5
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: TVGFRIUNSLIQEN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.51, ALogP 4.7, HBA 4, HBD 0, PSA 49.58, QED 0.64
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: YDZWCYQLYKMZKK-XFFZJAGNSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 322.15, ALogP 4.57, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: QOKHRGPCHYZJNW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.4, ALogP 4.87, HBA 4, HBD 2, PSA 55.87, QED 0.53
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: BQLOIIXVLDDQJX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.38, ALogP 3.41, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccn3)CC2)CC1C
InChIKey: MGSFHKUZLHYSPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.4, ALogP 2.65, HBA 5, HBD 0, PSA 73.82, QED 0.68
Compound (SMILES): CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccc(C(C)(C)C)cc1
InChIKey: HXEGYKRQQDMOPZ-UHFFFAOYSA-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 = 4643 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.74, ALogP 4.27, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): C=CCNc1nc(Nc2ccc(OC)cc2OC)nc(OCC)n1
InChIKey: URWDKKGLPQBKIG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.63, HBA 8, HBD 2, PSA 90.42, QED 0.68
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)c2ccco2)o1
InChIKey: DIIPVKMKYVOJEH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.5, ALogP 5.88, HBA 5, HBD 0, PSA 64.41, QED 0.32
Compound (SMILES): Cc1ccc(Nc2nc3nonc3nc2Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: QLYMWNSGKQOBBH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.78, ALogP 5.48, HBA 7, HBD 2, PSA 88.76, QED 0.45
Compound (SMILES): C#CCN(Cc1ccco1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: KHOSSDCVKPSWHD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.78, ALogP 3.91, HBA 5, HBD 0, PSA 68.71, QED 0.57
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: LZFYBEGHTQTNTC-FIYUJZNDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 515.61, ALogP 3.3, HBA 6, HBD 0, PSA 81.08, QED 0.47
Compound (SMILES): Cc1ccccc1C(=O)ON=C(N)c1ccncc1
InChIKey: NGKVKOKDIWTSRZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.28, ALogP 1.87, HBA 4, HBD 1, PSA 77.57, QED 0.39
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIKey: YCHNNJUCKPRZLN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 556.44, ALogP 1.29, HBA 7, HBD 2, PSA 123.27, QED 0.45
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCCCCC1
InChIKey: HWAUXPUSHWPWEV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.5, ALogP 3.53, HBA 6, HBD 0, PSA 68.34, QED 0.49
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: VFBWOOHDXXQWDU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.65, ALogP 3.65, HBA 4, HBD 0, PSA 52.06, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)OC)sc(C(=O)N(CC)CC)c1C
InChIKey: CVYJCXFNMWXSFI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.42, ALogP 2.89, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): C=CCNc1oc(-c2ccc(OC)cc2)nc1C#N
InChIKey: JQMPRRWRJKMISY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.28, ALogP 2.82, HBA 5, HBD 1, PSA 71.08, QED 0.83
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(Cc4ccc(C#N)cc4)CC3)CC2)cc1
InChIKey: HWFIQXDZYIGZMH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.53, ALogP 4.09, HBA 4, HBD 0, PSA 56.57, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCOCC1)c(O)c1ccccc12
InChIKey: PEDMWZNWSVYTRY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.5, ALogP 4.59, HBA 7, HBD 1, PSA 85.03, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2ncn(-c3ccccc3)n2)cc1
InChIKey: MMKVOTUKHXJZBK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 352.42, ALogP 3.2, HBA 6, HBD 1, PSA 76.88, QED 0.54
Compound (SMILES): C=CCSC1=N/C(=C\C=C\c2ccco2)C(=O)S1
InChIKey: CPXSSTSRVQBMDA-PGACXJNKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.37, ALogP 3.73, HBA 5, HBD 0, PSA 42.57, QED 0.62
Compound (SMILES): O=C(Nc1nnc(C2CCCO2)s1)c1ccc(Br)cc1
InChIKey: IZUZCSWZCCKNHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.23, ALogP 3.4, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): Cc1cc(C)c2nc(N3CCN(C)CC3)c(C#N)cc2c1
InChIKey: RBMMHDHXQQMEMH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.37, ALogP 2.48, HBA 4, HBD 0, PSA 43.16, QED 0.8
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2F)C(C(C)=O)=C(C)N1
InChIKey: BVMYRZVNVDKODF-UHFFFAOYSA-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 374.44, ALogP 3.41, HBA 6, HBD 1, PSA 79.19, QED 0.77
Compound (SMILES): Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCCC3
InChIKey: QDKHYGHEUOTSRT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.41, ALogP 2.23, HBA 5, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): COCc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIKey: XJMHYRAZEXXCPM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.21, ALogP 3.99, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: QPNSUFNLXRDZNK-MRXNPFEDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.46, ALogP 2.22, HBA 7, HBD 0, PSA 73.14, QED 0.65
Compound (SMILES): O=C(CSc1cccc2cccc(Cl)c12)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: CDZATIQXWODQGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.95, ALogP 3.71, HBA 6, HBD 0, PSA 80.06, QED 0.4
Compound (SMILES): O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: AHVBUXOSCUORFG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.96, ALogP 3.37, HBA 5, HBD 1, PSA 82.08, QED 0.76
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(Oc3ccccc3)nc21
InChIKey: UMPAVHGMVYMVCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.33, ALogP 1.93, HBA 7, HBD 0, PSA 79.13, QED 0.72
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2
InChIKey: HZAAPRANCMOVML-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.47, ALogP 3.41, HBA 6, HBD 1, PSA 78.67, QED 0.68
Compound (SMILES): COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1
InChIKey: WFQSMEHDGLNNHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 341.76, ALogP 2.43, HBA 7, HBD 0, PSA 93.69, QED 0.72
Compound (SMILES): CSC(=N)NC(=S)Nc1cccc(Cl)c1
InChIKey: WOTIXQFPFXSKLN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 259.79, ALogP 2.92, HBA 3, HBD 3, PSA 47.91, QED 0.41
Compound (SMILES): C=CCN1C(=O)/C(=C\Nc2cccc([N+](=O)[O-])c2)C(=O)N(CCCC)C1=O
InChIKey: XFTKBXGWKFNSQN-NTCAYCPXSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.38, ALogP 2.67, HBA 6, HBD 1, PSA 112.86, QED 0.25
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(OC)nc21
InChIKey: QSXOKPCBVJWDOU-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.36, ALogP 1.57, HBA 8, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): CCOC(=O)CSc1ccc2nnc(-c3cccnc3)n2n1
InChIKey: ZQDHISYBLZNRKW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.36, ALogP 1.84, HBA 8, HBD 0, PSA 82.27, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IBPNPPBEPSSZPO-TUDCREIJSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 580.66, ALogP 4.34, HBA 6, HBD 0, PSA 84.74, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSC1=NCCS1
InChIKey: GHNYZHCIEGHOSU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 32550 nM (pChEMBL 4.489999771118164)
Descriptors: MW 438.69, ALogP 5.93, HBA 7, HBD 0, PSA 32.67, QED 0.43
Compound (SMILES): Cc1cccc(C(C)C)c1-n1nnnc1-c1ccccc1
InChIKey: GHLIFTSCRSQYIY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.36, ALogP 3.76, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: FVINIAPIAURDPV-HNNXBMFYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 512.54, ALogP 3.45, HBA 8, HBD 2, PSA 133.17, QED 0.33
Compound (SMILES): N#CC1(Nc2cccc(Br)c2)C(=O)Nc2ccccc21
InChIKey: KWLLOZQKTMTYOZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.17, ALogP 3.23, HBA 3, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(N3CCOCC3)cc2)nc2ccccc12
InChIKey: AIZKGCWIXTVRGO-VMPITWQZSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.41, ALogP 3.94, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cc[n+]([O-])c3ccccc23)c([N+](=O)[O-])c1
InChIKey: BZFBORQXDGONOM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5921 nM (pChEMBL 5.230000019073486)
Descriptors: MW 343.32, ALogP 3.44, HBA 6, HBD 0, PSA 113.22, QED 0.31
Compound (SMILES): COC(Cc1nnc(S)n1-c1ccc(Cl)cc1)OC
InChIKey: JNPDQYILRQCBBZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.78, ALogP 2.37, HBA 6, HBD 1, PSA 49.17, QED 0.68
Compound (SMILES): CCOC(=O)CNc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: UEHLCTOJVIDHGL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.79, ALogP 3.63, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1F
InChIKey: VBNGILJPIROIEY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.78, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2=C(C)N=C(S)NC2c2ccc(F)cc2)sc(C)c1C
InChIKey: VYWVWBYNRSAPKE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.56, ALogP 4.52, HBA 6, HBD 3, PSA 79.79, QED 0.47
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)c1
InChIKey: DUXLYNDCONOMPI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.42, ALogP 3.69, HBA 3, HBD 0, PSA 47.34, QED 0.84
Compound (SMILES): O=C(O)C(C(=O)/C=C/c1ccco1)=C1SCCS1
InChIKey: HKHAYBJVVCMCFI-ONEGZZNKSA-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 282.34, ALogP 2.64, HBA 5, HBD 1, PSA 67.51, QED 0.52
Compound (SMILES): CCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1
InChIKey: AOWRQRVBAUXZMU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.87, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2cccc(C)c2)c1
InChIKey: BHIKBSHRZJOLSF-UHFFFAOYSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.45, ALogP 4.2, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccco3)o2)cc1
InChIKey: RAUOJYGLWHJFKK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.41, ALogP 2.46, HBA 8, HBD 2, PSA 119.49, QED 0.59
Compound (SMILES): CC(O)/C=C/c1ccc2ccccc2n1
InChIKey: ADKSCVCKVNMDDX-SOFGYWHQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 199.25, ALogP 2.63, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): Cl.O=C(c1cc2ccccn2n1)N1CCN(Cc2ccccc2)CC1
InChIKey: QWVGCNOJUKGWKE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 320.4, ALogP 2.29, HBA 4, HBD 0, PSA 40.85, QED 0.74
Compound (SMILES): Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: JCXYQXGBSULZJL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.44, ALogP 5.28, HBA 4, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: ORQJJWYENVQNLT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): COc1ccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)cc1OC
InChIKey: ZYLXACQBYAYEKJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 493.59, ALogP 3.74, HBA 7, HBD 1, PSA 93.37, QED 0.54
Compound (SMILES): CCCOC(=O)Nc1nc2ccccc2o1
InChIKey: VPHVYSDHIRJLTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.23, ALogP 2.79, HBA 4, HBD 1, PSA 64.36, QED 0.86
Compound (SMILES): CCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc(C)cc1
InChIKey: IKYNQFBBHXDGMG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.49, ALogP 3.45, HBA 4, HBD 1, PSA 78.84, QED 0.86
Compound (SMILES): O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: BVDQPFRWWMDOAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.49, ALogP 3.02, HBA 7, HBD 1, PSA 103.4, QED 0.59
Compound (SMILES): C=CCn1c(S)nnc1CSc1ccccc1[N+](=O)[O-]
InChIKey: VWFIHGWHMXSTAO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.39, ALogP 2.95, HBA 7, HBD 1, PSA 73.85, QED 0.29
Compound (SMILES): CCOc1ccccc1-c1nc(-c2cc3ccccc3nc2OC)no1
InChIKey: LLNNAMCBVWHVQU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.37, ALogP 4.36, HBA 6, HBD 0, PSA 70.27, QED 0.53
Compound (SMILES): Cc1nc2cc(-c3ccccc3)sc2c(=O)n1N
InChIKey: YHVCBUHGIBCVTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.32, ALogP 2.15, HBA 5, HBD 1, PSA 60.91, QED 0.68
Compound (SMILES): COC(=O)c1ccc(N2C(=O)CC(N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: HDVZQUUOZDTAEB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 426.47, ALogP 2.3, HBA 7, HBD 0, PSA 85.38, QED 0.47
Compound (SMILES): COc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2
InChIKey: ZNASCFNVWPEJQA-UHFFFAOYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.55, ALogP 5.62, HBA 7, HBD 1, PSA 44.65, QED 0.56
Compound (SMILES): CCCc1nc(N)c(C#N)c(-c2ccco2)c1CC
InChIKey: IIGDYRITGCHENR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 3.31, HBA 4, HBD 1, PSA 75.84, QED 0.91
Compound (SMILES): CCn1c(C)nc2cc(S(=O)(=O)C(F)(F)C(F)C(F)(F)F)ccc21
InChIKey: QAYZZIOKQQPPEG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.31, ALogP 3.63, HBA 4, HBD 0, PSA 51.96, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1
InChIKey: UGTCIMFUAXAQPW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.58, ALogP 3.64, HBA 8, HBD 1, PSA 103.13, QED 0.58
Compound (SMILES): Clc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1Cl
InChIKey: IOUCPTPGGGJRIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.26, ALogP 4.79, HBA 5, HBD 1, PSA 42.74, QED 0.72