lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: LTLDWCWBYOSVJW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.76, ALogP 3.26, HBA 6, HBD 1, PSA 107.77, QED 0.44
Compound (SMILES): CCn1c(C(=O)N2CCCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)cc2sccc21
InChIKey: XSSDSUNYWITEPW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.66, ALogP 4.54, HBA 5, HBD 0, PSA 48.79, QED 0.55
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)Nc1ccc2c(c1)CCC2
InChIKey: ZBLBNGCXJKRNON-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.87, ALogP 4.44, HBA 3, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1OC
InChIKey: MWHBGGLUGBYQJO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.45, ALogP 5.76, HBA 4, HBD 0, PSA 48.67, QED 0.42
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc2nc(O)ccc2c1
InChIKey: FFQZDYZIOUSJNV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.41, ALogP 2.89, HBA 4, HBD 1, PSA 70.5, QED 0.94
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CC1CCCCC1)N1CCOCC1
InChIKey: CPURNIXKFQRFPW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.53, ALogP 2.93, HBA 6, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc3ccccc3n2)n1
InChIKey: LZNRODTWLLQUBP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SC(C)C2
InChIKey: TWSQMOYLONQAKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.48, ALogP 3.17, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): CC(=O)OCc1cc2cc(C)ccc2nc1O
InChIKey: FDLFCBBISJNYKT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 231.25, ALogP 2.31, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): N#Cc1c(-c2ccccc2F)cc(-c2cccnc2)nc1N
InChIKey: KYVKPYXKIVOQKO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.3, ALogP 3.4, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CSc1ccc(S(=O)(=O)NCCSc2ccccn2)cc1
InChIKey: GSWIGRKXCOKTDG-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.5, ALogP 2.87, HBA 5, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): CCOc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3cccc(C)c3)c2n1
InChIKey: IUGGSBIQZZBAQA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.42, ALogP 2.99, HBA 7, HBD 2, PSA 116.15, QED 0.54
Compound (SMILES): CC1CCN(c2c(NCC3CCC(C(=O)Nc4ccccn4)CC3)c(=O)c2=O)CC1
InChIKey: LKUHYPFGODDNMC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 2.77, HBA 6, HBD 2, PSA 91.4, QED 0.71
Compound (SMILES): CSc1nc(-c2ccccc2)cn1-c1ccc(NC(C)=O)cc1
InChIKey: IYUHRJHASXUFGF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.42, ALogP 4.22, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccc(F)cc1
InChIKey: MGLSBJMDYZQUAT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.36, ALogP 3.96, HBA 7, HBD 0, PSA 79.13, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)c3cc(Nc4ccc(OC)cc4OC)nc4ccccc34)CC2)cc1
InChIKey: ANOMQLQZTBGFNM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 555.68, ALogP 4.95, HBA 8, HBD 2, PSA 88.19, QED 0.25
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c1
InChIKey: FHOIMCZVYXHUIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.37, ALogP 5.15, HBA 3, HBD 2, PSA 58.95, QED 0.67
Compound (SMILES): CSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIKey: NECJBLRIDPENKU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.38, ALogP 2.72, HBA 6, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1C
InChIKey: HBDLRCWFZJVFHO-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.51, ALogP 4.48, HBA 5, HBD 1, PSA 76.12, QED 0.16
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C)c([N+](=O)[O-])c1)n2CC
InChIKey: CTBAJOXSOWBXQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.4, ALogP 2.59, HBA 7, HBD 1, PSA 115.82, QED 0.53
Compound (SMILES): Cc1c(CCOC(=O)CC23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: CWOUKGDXISVBII-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 469.63, ALogP 5.38, HBA 5, HBD 0, PSA 73.32, QED 0.23
Compound (SMILES): COc1ccc(N=C(S)NC2CCCCC2)c(OC)c1
InChIKey: ASSXCANPBPHEOC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.42, ALogP 3.54, HBA 3, HBD 2, PSA 42.85, QED 0.51
Compound (SMILES): Cc1cc(C)c(C(=O)CSc2nnc(N)s2)c(C)c1
InChIKey: SWLYIVZTYLFZOD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.42, ALogP 3.02, HBA 6, HBD 1, PSA 68.87, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1c(C)n[nH]c1C
InChIKey: RFAUEQYGKIACND-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 305.4, ALogP 3.16, HBA 4, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: LXOGFLCEISHOTQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.5, ALogP 3, HBA 9, HBD 1, PSA 121.74, QED 0.37
Compound (SMILES): CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1
InChIKey: LNYPMFJRHPBVMA-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 3.86, HBA 8, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)O[C@@H]1O
InChIKey: PWMJKSRDVJZIRU-MYRBVSHRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.32, ALogP -0.91, HBA 10, HBD 3, PSA 122.75, QED 0.49
Compound (SMILES): CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CYKISVYTUCOJRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.97, ALogP 2.21, HBA 8, HBD 0, PSA 68.3, QED 0.58
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cccs2)c1
InChIKey: XKYOIKLMBFWAPH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.34, ALogP 2.25, HBA 4, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)c(CN2CCOCC2)c1
InChIKey: CPAHFQWYFZDYOJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.45, ALogP 1.72, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): Cc1ccccc1OC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: MSBSURJLPYSTHJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.33, ALogP 3.64, HBA 6, HBD 0, PSA 70.79, QED 0.54
Compound (SMILES): Sc1nnc(-c2cc[nH]n2)n1-c1ccccc1Cl
InChIKey: WLTBUBRNBJNKJR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 277.74, ALogP 2.6, HBA 5, HBD 2, PSA 59.39, QED 0.71
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2
InChIKey: HPBPTGMPZCROFZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3904 nM (pChEMBL 5.409999847412109)
Descriptors: MW 397.46, ALogP 2.63, HBA 5, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2C(C)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: GVFRDNFBJXVESG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 447.46, ALogP 2.97, HBA 6, HBD 0, PSA 63.37, QED 0.62
Compound (SMILES): O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCC1
InChIKey: LBIWEKNNCZCCBG-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 402.49, ALogP 2.95, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CC(C)(C)SC2
InChIKey: GGGPNDHSHIOAGS-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.6, ALogP 5.52, HBA 5, HBD 2, PSA 50.69, QED 0.3
Compound (SMILES): Cc1cc(N2CCN(c3cccc(C)c3C)CC2)n2cnnc2n1
InChIKey: BSIKASUHYGZMTN-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.42, ALogP 2.38, HBA 6, HBD 0, PSA 49.56, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: HVLMOFDGFHVAGE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 396.45, ALogP 1.94, HBA 6, HBD 0, PSA 76.78, QED 0.66
Compound (SMILES): COc1cccc(C2=CC(c3cc(Br)ccc3F)n3nnnc3N2)c1
InChIKey: PHPDXIZJCJADEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.23, ALogP 3.64, HBA 6, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): CCOCCSc1nc2c(c(-c3cccs3)c1C#N)CC/C2=C/c1cccs1
InChIKey: OTLQDNRRFUIIGY-SQFISAMPSA-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 424.62, ALogP 6.36, HBA 6, HBD 0, PSA 45.91, QED 0.33
Compound (SMILES): Cc1nc(Sc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: FTNUZNJVYJVRJI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.33, ALogP 3.63, HBA 5, HBD 0, PSA 79.82, QED 0.64
Compound (SMILES): COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1
InChIKey: ZYMNBLQXUDVHOB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 338.79, ALogP 2.45, HBA 5, HBD 1, PSA 79.2, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)sc2c1CCCCC2
InChIKey: JFZLQMLTWKKXFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.64, ALogP 3.86, HBA 9, HBD 1, PSA 100.43, QED 0.5
Compound (SMILES): CCCCN(C)C(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: IHNDTLAEFDIONE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.58, ALogP 3.27, HBA 5, HBD 1, PSA 68.78, QED 0.7
Compound (SMILES): CC(=O)c1ccccc1C(=O)N1CCCC(C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIKey: NFNFSHAIGLIJTC-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 403.4, ALogP 4.64, HBA 3, HBD 0, PSA 54.45, QED 0.7
Compound (SMILES): CCOc1ccc(C2C(C(=O)OC)=CN(C(C)c3ccccc3)C=C2C(=O)OC)cc1
InChIKey: ZOGUQRLECXGTJK-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 421.49, ALogP 4.36, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): NC(S)=NNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: YQLNXLZJSXZCFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.15, ALogP 2.27, HBA 2, HBD 4, PSA 79.51, QED 0.29
Compound (SMILES): COc1cc(NC(=O)C23CC4CC(C2)CC(n2nnc(C)n2)(C4)C3)c(OC)cc1Cl
InChIKey: VWKXYJYAUBETEV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 431.92, ALogP 3.59, HBA 7, HBD 1, PSA 91.16, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(O)Cn3nnc4ccccc43)cc2)cc1
InChIKey: YCYFLHCSXRDZFY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.41, ALogP 3.41, HBA 6, HBD 1, PSA 83.96, QED 0.56
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc2c(c1)OCCO2
InChIKey: HPDISQHEYAFUQA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.26, ALogP 0.75, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): COc1cc(CN2CCCCC2C(=O)Nc2ccc(Oc3ccccc3)nc2)ccc1O
InChIKey: RUXZXZDPIUYIRR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.51, ALogP 4.58, HBA 6, HBD 2, PSA 83.92, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/C(=O)N1CCOCC1)NC(C)(C)C2.Cl
InChIKey: OHYTWHKEBYRPQT-PNCOJPCNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.43, ALogP 1.83, HBA 5, HBD 1, PSA 60.03, QED 0.85
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: BNQCUGJTLBFRPS-BOPFTXTBSA-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 407.4, ALogP 5.16, HBA 5, HBD 1, PSA 92.69, QED 0.41
Compound (SMILES): CCc1ccccc1NCC(=O)Nc1ccccc1C(=O)OC
InChIKey: PFJIDPCLYPRILH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.37, ALogP 3.09, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OCC)cc1
InChIKey: ZVCQMZVSCUJDOL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.47, ALogP 2.58, HBA 7, HBD 1, PSA 99.13, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: QDJSDHKFEAZPII-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.49, ALogP 2.58, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): Cn1cccc1C(=O)NCCc1ccc(Cl)cc1
InChIKey: IIKHSBIBISIHEC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.74, ALogP 2.65, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): CC1Cc2ccccc2N1c1[nH]cnc2ncnc1-2
InChIKey: NPZFQUYVMPPKCJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.29, ALogP 2.39, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): O=C(Nc1nccs1)c1ccc(S(=O)(=O)NCc2cccs2)cc1
InChIKey: HZRQWGLPHAOPKS-UHFFFAOYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.49, ALogP 2.94, HBA 6, HBD 2, PSA 88.16, QED 0.69
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O
InChIKey: OWNJZWDJIPHVPB-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  577.31 nM (pChEMBL 6.238999843597412)
Descriptors: MW 564.75, ALogP 4.15, HBA 6, HBD 1, PSA 91.72, QED 0.39
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2ccc(OCCO)cc2)C1
InChIKey: OIYLVXBOQNCOED-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.53, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): Cc1cc(=O)n(C(NC(=O)c2ccccc2)C(=O)c2ccccc2)cn1
InChIKey: CBNMUUXYTARFEC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 347.37, ALogP 2.36, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): O=C(O)COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIKey: LWCCJWPDZSJHGM-KPKJPENVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.36, ALogP 4.2, HBA 3, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): O=C(CCn1cccc1)NCc1ccccc1
InChIKey: YXIVJCJGNUOQBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.29, ALogP 2.19, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): COc1cc(C(=O)N2CCN(C3CCC(C)CC3)CC2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: IOBIBLGOCATXIJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 376.5, ALogP 3.05, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccccc1
InChIKey: FXPIJJAIQMWGQQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.42, ALogP 0.04, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc1
InChIKey: GJHWJBIYTQIKRX-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.5, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1ccc(NC(=S)c2ccccc2)cc1
InChIKey: HGBOOZXXUFQBLX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 243.33, ALogP 3.48, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): CCCCNc1c(-c2ccc(OC)c(Sc3ccc(OC)cc3)c2)nc2ccccn12.O=C(O)C(F)(F)F
InChIKey: XLBAPNKDYZEBAD-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.58, ALogP 6.38, HBA 6, HBD 1, PSA 47.79, QED 0.31
Compound (SMILES): CC(=O)N1CCOc2cc(S(=O)(=O)NCc3ccccc3Cl)c(Cl)cc21
InChIKey: ZPEZRWJRNTZKKY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.3, ALogP 3.22, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): O=C(CN(Cc1ccccc1)C(=O)c1cc2c(s1)CCC2)NCc1cccs1
InChIKey: WRRUBTKAPANKGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.56, ALogP 4.26, HBA 4, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: QFCGEJMHTPORKZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.98, ALogP 2.46, HBA 8, HBD 1, PSA 88.39, QED 0.44
Compound (SMILES): CCN(CC)CCCOC(=O)C(OC(C)C)(c1ccccc1)c1ccccc1.Cl
InChIKey: BFUMAVOBCPTTQD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.53, ALogP 4.63, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): CC1CCCCC1NC(=O)/C(C#N)=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: BAWPPOCLJNFCOX-FYGXEABWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 3.75, HBA 4, HBD 1, PSA 96.03, QED 0.29
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Cl)cc1Cl
InChIKey: ATKZLSXQEJTMEY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.34, ALogP 4.81, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C(CCc1ccccc1)Nc1nnc(-c2cccs2)o1
InChIKey: WYAHWPFLDBJLEG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.36, ALogP 3.37, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NCc3ccco3)nc(C3CC3)nc21
InChIKey: CUWJXUKWMACTNH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.5, ALogP 1.78, HBA 9, HBD 1, PSA 112.02, QED 0.43
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)C1
InChIKey: RIOMUJXIGYZENC-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)NC1CC2CCCC(C1)N2C1CC1
InChIKey: PYRRMLCJNCDCHF-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 349.93, ALogP 4.17, HBA 2, HBD 2, PSA 27.3, QED 0.8
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: HLDLWLPCKVOGPN-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.43, ALogP 3.03, HBA 6, HBD 0, PSA 68.04, QED 0.68
Compound (SMILES): COc1cc([C@@H](O)CO)ccc1OS(=O)(=O)[O-].[K+]
InChIKey: XFZJWBFZLNLKNR-FJXQXJEOSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 264.25, ALogP -0.1, HBA 6, HBD 3, PSA 113.29, QED 0.64
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: JTZGYFSJKDLGJM-SFQUDFHCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 426.52, ALogP 4, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1
InChIKey: VORHNHLKAWILNF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.49, ALogP 2.13, HBA 5, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): Cc1ccc(Cl)cc1N1C(=O)CC(Sc2ncccn2)C1=O
InChIKey: AIZDTYHICOWUOZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.8, ALogP 2.86, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3
InChIKey: IYGYMKDQCDOMRE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.36, ALogP 2.58, HBA 7, HBD 0, PSA 66.46, QED 0.72
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)s3)nc2c1
InChIKey: LRYPZBSEVQEAOM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.47, ALogP 5.19, HBA 6, HBD 1, PSA 47.79, QED 0.53
Compound (SMILES): O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: TTYDJFHMQAGEAX-UHFFFAOYSA-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 408.87, ALogP 3.21, HBA 7, HBD 1, PSA 97.6, QED 0.44
Compound (SMILES): CC1CCCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)C1
InChIKey: DQHRAILQEASIBO-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 373.91, ALogP 4.83, HBA 4, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2cccnc2)C1
InChIKey: ZASIDJSWGGGYRP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.47, ALogP 4.43, HBA 3, HBD 0, PSA 33.2, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c(Cl)c1
InChIKey: CGJPFBJCHGHBGR-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: QOZRXXQPZZJHJQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.52, ALogP 0.02, HBA 8, HBD 2, PSA 121.3, QED 0.63