lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: VZJNKZLUMSROHS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.4, ALogP 1.68, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1nn(C(C)(C)C)c(OC(=O)C2CCCC2)c1S(=O)(=O)c1ccccc1
InChIKey: BWPUVXPZSNGMBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.51, ALogP 3.87, HBA 6, HBD 0, PSA 78.26, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc2ccccc2o1
InChIKey: HOLGMGFRFOWLGQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.69, ALogP 3.73, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2
InChIKey: FUAQGUDITXGNRU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.23, ALogP 2.95, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)sc2n1
InChIKey: OVXJUMSOFFSJAK-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 243.29, ALogP 2.13, HBA 5, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1
InChIKey: ATVFSAAATHUBBJ-FLIBITNWSA-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 327.25, ALogP 1.85, HBA 6, HBD 1, PSA 122.76, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1
InChIKey: VZIKBMLJKOYUKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.37, ALogP 4.54, HBA 5, HBD 2, PSA 93.71, QED 0.53
Compound (SMILES): N=c1sc2ccccc2n1CC[S-].c1ccc2c(c1)sc1[n+]2CCS1
InChIKey: YCVLKYUQQAJNIU-UHFFFAOYSA-M
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.62
Compound (SMILES): CCc1ccccc1OC[C@H](O)CN[C@@H]1CCc2ccccc2C1
InChIKey: ZDWNVUUXKGJQMT-WOJBJXKFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.45, ALogP 3.14, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): CCOc1ccc(C(=O)c2ccc(O)c(O)c2O)cc1
InChIKey: VYIBOCHDJVESIU-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 274.27, ALogP 2.43, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1
InChIKey: VIHTXBKUDUEVTB-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.48, ALogP 3.54, HBA 9, HBD 1, PSA 113.84, QED 0.56
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCc2ccccc21
InChIKey: HEGWNXJQSXOTMK-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 2.58, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCc1ccc2oc(-c3ccc(NC(C)=O)cc3)nc2c1
InChIKey: LAQMDWCAUZBPOJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 280.33, ALogP 4.02, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cc1nc2ccc(NC(S)=NC3CCCCC3)cc2nc1C
InChIKey: NYVGOFYAODJIEV-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 314.46, ALogP 4.28, HBA 3, HBD 2, PSA 50.17, QED 0.49
Compound (SMILES): CC1=CC(C)(C)N=C(S)N1c1cccc(C)c1
InChIKey: POYSSAUIZAGEPU-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.38, ALogP 3.78, HBA 2, HBD 1, PSA 15.6, QED 0.75
Compound (SMILES): CCN=C(S)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: LBQYZZGDJXMJOT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.78, ALogP 3.45, HBA 2, HBD 3, PSA 53.07, QED 0.46
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIKey: NQCHMHDBNXMFRY-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 335.83, ALogP 3.87, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)o1
InChIKey: HNLBLILGLLQZJR-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 342.38, ALogP 2.87, HBA 7, HBD 1, PSA 90.14, QED 0.69
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)c(OC)c1
InChIKey: RIKVIEGFSJHRAL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.45, ALogP 5.03, HBA 5, HBD 0, PSA 66.01, QED 0.32
Compound (SMILES): Cc1cc(=O)oc2c(CN(C)Cc3ccccc3)c(O)ccc12
InChIKey: FDYJCKROLXALAM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.36, ALogP 3.44, HBA 4, HBD 1, PSA 53.68, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccc(OC)cc4OC)c(=S)[nH]c3c2)c(OC)c1
InChIKey: SJVWGZGTZKFJQK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 493.54, ALogP 4.33, HBA 8, HBD 2, PSA 103.81, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccco1
InChIKey: MVXCPTMUVMYDJO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.38, ALogP 3.5, HBA 3, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIKey: RRUSKVKQVNRAGC-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: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 423.25, ALogP 2.31, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): Cc1ccc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: YGEAMKXNJBSFEW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 318.35, ALogP 3.34, HBA 5, HBD 2, PSA 92.47, QED 0.38
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: QFDXKUKZUXEGTH-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 322.75, ALogP 4.72, HBA 3, HBD 1, PSA 66.03, QED 0.76
Compound (SMILES): CCCCCCCC1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCc1ccccc1
InChIKey: UNPUUUHQFSIEDU-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 435.56, ALogP 5.07, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: YRWQWBOBZZVLQY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.43, ALogP 2.46, HBA 6, HBD 3, PSA 121.53, QED 0.6
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1
InChIKey: FOXFRKFRLOEANC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 437.93, ALogP 3.08, HBA 8, HBD 1, PSA 114.8, QED 0.59
Compound (SMILES): C=CCn1c(C)cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1C
InChIKey: VFKSHSXSSYJLQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.21, ALogP 3.04, HBA 5, HBD 0, PSA 56.89, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: ZMTMSLVBPPSYST-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.46, ALogP 2.96, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)cc1
InChIKey: RVKJDOUICVDHKX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.49, ALogP 3.79, HBA 7, HBD 1, PSA 110.97, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nnc2ccccc21
InChIKey: ODPHLNXTZXLPQZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.42, ALogP 3.37, HBA 5, HBD 1, PSA 55.87, QED 0.62
Compound (SMILES): N#Cc1cccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1
InChIKey: WBTLLPSATGFNIJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 4869 nM (pChEMBL 5.309999942779541)
Descriptors: MW 420.49, ALogP 5.65, HBA 4, HBD 1, PSA 69.96, QED 0.38
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccoc3)ncn2)cn1
InChIKey: OBABLOVAFDRFJH-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 267.29, ALogP 2.45, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): CSc1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIKey: NWSFYTGLLNZGLK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.3, ALogP 5.51, HBA 3, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: YRXQALNJIZRTCU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.44, ALogP 2.65, HBA 4, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): O=c1cc(CSc2nc(NCc3ccccc3)c3ccccc3n2)nc2ccc(Cl)cn12
InChIKey: YUUUHELIQRXUKA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 459.96, ALogP 5.2, HBA 7, HBD 1, PSA 72.18, QED 0.28
Compound (SMILES): CC1CCc2c(sc3ncnc(NCCCOC(C)C)c23)C1.Cl
InChIKey: JRBZBURKMLQNSL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.47, ALogP 4.04, HBA 5, HBD 1, PSA 47.04, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1OC
InChIKey: NZFJEFQKVNNZGQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.45, ALogP 4.43, HBA 5, HBD 0, PSA 47.48, QED 0.67
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C.O=S(=O)(O)O
InChIKey: LLIODTIILSCNOH-UQKHFXBCSA-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 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)ccc1OC(C)=O
InChIKey: KTBHDQNJXBFQRU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.5, ALogP 3.29, HBA 7, HBD 1, PSA 97.66, QED 0.57
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: FSLOLRKVZPTMHC-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.76, ALogP 4.67, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: MKAQNCQFDNJLCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.86, ALogP 4.48, HBA 6, HBD 1, PSA 89.21, QED 0.58
Compound (SMILES): COCCn1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCN(c2ccccc2F)CC1
InChIKey: BTFWWCSIUIRSSR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.57, ALogP 3.24, HBA 9, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: DDYXTFBCRDALEK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.55, ALogP 2.44, HBA 8, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): CCOCCCNC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: SZVGEQNYIOLYJN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.4, ALogP 2.07, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: KLQCMYKIYFHRNL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.41, ALogP 4.71, HBA 4, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): O=C1[C@H]2[C@@H](C(=O)N1c1cccc3ccccc13)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21
InChIKey: VVBHFDONSYSNHM-BDTNDASRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.47, ALogP 3.24, HBA 5, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
InChIKey: XEBRRPVKJKMNKG-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 361.85, ALogP 3.82, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1
InChIKey: HOQITGNXLUTLNE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 317.4, ALogP 3.53, HBA 6, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2cc3ccccc3cc2O)c1
InChIKey: BWXSBAZIOOCVIO-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  77750 nM (pChEMBL 4.109000205993652)
Descriptors: MW 444.54, ALogP 2.43, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccc(OC)c1
InChIKey: ARIMUOAESKSPMJ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.47, ALogP 4.31, HBA 6, HBD 1, PSA 68.62, QED 0.38
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)cc2)CC1
InChIKey: NELFVCYPOVDLKP-XHLNEMQHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 561.15, ALogP 5.39, HBA 5, HBD 1, PSA 55.89, QED 0.3
Compound (SMILES): Nc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2
InChIKey: CXXKLSGXAQMAGZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.29, ALogP 2.05, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cc2c(Cl)nc3ccccc3c2s1
InChIKey: GAROWWWMANTEFU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.99, ALogP 5.49, HBA 4, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc(C2CCCCC2)nc2ccccc12
InChIKey: MBMXLACYDMNHQW-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 383.48, ALogP 4.1, HBA 7, HBD 1, PSA 93.8, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2
InChIKey: DZFFJXWRIOZAFE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.94, ALogP 5.23, HBA 7, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIKey: NNYFCPFQGDTGSR-ZSOIEALJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.33, ALogP 3.04, HBA 6, HBD 1, PSA 126.24, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1
InChIKey: ABFFAXAUDJIANV-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 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 412.13, ALogP 5.74, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIKey: GLXCJKQXUKHFLI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.44, ALogP 3.74, HBA 6, HBD 2, PSA 98.97, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: CNRRVNBECHWRAA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.46, ALogP 3.42, HBA 4, HBD 2, PSA 53.6, QED 0.82
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1
InChIKey: YKZZBXRNQJRYIP-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 288.4, ALogP 3.61, HBA 5, HBD 0, PSA 53.75, QED 0.64
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)cc1
InChIKey: DYEDZAFSBOYINM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.35, ALogP 3.66, HBA 4, HBD 0, PSA 56.78, QED 0.53
Compound (SMILES): CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=CC4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@]15O3)OC(C)(CCC=C(C)C)C=C2
InChIKey: REDMIYQFNIRTDF-WIKVJIRTSA-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 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1
InChIKey: NPCSIMPBMCETOA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.36, ALogP 3.39, HBA 5, HBD 2, PSA 98.22, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)CC1
InChIKey: JAPDWJJDLBPWSC-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 422.87, ALogP 2.32, HBA 6, HBD 2, PSA 103.97, QED 0.72
Compound (SMILES): N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: MULYWAQNBZWZHL-UDWIEESQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 429.46, ALogP 4.28, HBA 6, HBD 1, PSA 103.4, QED 0.61
Compound (SMILES): CCCCNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: IEFKXXSJIRTNCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 425.1, ALogP 4.27, HBA 5, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): CN(C)c1c2ccccc2nc2c(F)c(F)c(F)c(F)c12
InChIKey: MOMYHGFZBDBZFM-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 294.25, ALogP 4.01, HBA 2, HBD 0, PSA 16.13, QED 0.29
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccncc3)c2C1c1ccsc1
InChIKey: LDLCDSUXOQQJFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.37, ALogP 2.75, HBA 6, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2
InChIKey: VRQVVMDWGGWHTJ-AWEZNQCLSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.48, ALogP 4.5, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=[N+]([O-])C(=C1Nc2ccccc2N1)C(Cl)=C(Cl)Cl
InChIKey: NMWNNVAECBLGFO-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 306.54, ALogP 3.86, HBA 4, HBD 2, PSA 67.2, QED 0.64
Compound (SMILES): Cn1sc(NC(=O)c2ccc(Cl)cc2)nc1=O
InChIKey: FXTKGKYCIMVYSO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.71, ALogP 1.75, HBA 5, HBD 1, PSA 63.99, QED 0.9
Compound (SMILES): COc1cccc(Nc2ncc3nc(C)c(=O)n(CCc4ccccc4)c3n2)c1
InChIKey: QYTHPTNFHVSQOA-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 387.44, ALogP 3.49, HBA 7, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): Nc1c(N2CCN(c3ccccc3)CC2)c2ccccc2oc1=O
InChIKey: JMMKNFSLHJYTGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.38, ALogP 2.7, HBA 5, HBD 1, PSA 62.71, QED 0.74
Compound (SMILES): COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cccc(C)c2nc1Cl
InChIKey: FRIRJPRZQAIJHG-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.86, ALogP 3.47, HBA 7, HBD 1, PSA 107.46, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCc1ccc(Cl)cc1)c1ccco1
InChIKey: NVWRSONUERMFNV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.79, ALogP 4.12, HBA 3, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(SCc2ccccc2)nc1N
InChIKey: PMPWPSTVTPCAGQ-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 289.36, ALogP 2.53, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): COc1cccc(C2NC(S)=NC3=C2CCc2ccccc23)c1
InChIKey: RORQBSIANNPTQQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.43, ALogP 3.98, HBA 3, HBD 2, PSA 33.62, QED 0.82
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccccc2)sc1N
InChIKey: CRLHQUMKMCJTHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.43, ALogP 3.56, HBA 6, HBD 2, PSA 56.73, QED 0.73
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1
InChIKey: NWZJEZPVYHKSJS-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.51, ALogP 5.03, HBA 5, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): Cc1ccc(-c2nnn(CCC(=O)N3CCCCC3C)n2)cc1
InChIKey: SPTJWPLSSBDADA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.41, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.87
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O
InChIKey: WNIDXAKKFOKNEF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.36, ALogP 1.22, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1csc(C)c1C
InChIKey: INFUDCDYHPXJEN-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 301.44, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(C)c2)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: QKKGVWMHGYYGNX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 467.59, ALogP 4.9, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: XVXVUZIONWAVTF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.27, ALogP 3.02, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): COc1cccc(N=Nc2ccc3ccccc3c2O)c1
InChIKey: NYYNVKONGLWQQD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.31, ALogP 4.97, HBA 4, HBD 1, PSA 54.18, QED 0.69
Compound (SMILES): Oc1ccnc2cccc(Cc3ccccc3)c12
InChIKey: KXJJLEHHIIAZNR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.29, ALogP 3.53, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: SRHQSCSDNSJPTA-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.82, ALogP 3.61, HBA 4, HBD 0, PSA 66.69, QED 0.47
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: KQVKDUBWMVNFMJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.16, ALogP 3.75, HBA 6, HBD 2, PSA 101.18, QED 0.42
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(O)cc(-c4ccccc4)nc23)cc1
InChIKey: KIGHANJKBGICIZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 344.38, ALogP 4.41, HBA 7, HBD 2, PSA 101.16, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1
InChIKey: COSJBNDYARRWGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.51, ALogP 4.6, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O
InChIKey: AGKRHAILCPYNFH-DUQSFWPASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.56, ALogP 7.3, HBA 1, HBD 1, PSA 37.3, QED 0.24
Compound (SMILES): O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)S(=O)(=O)c1ccccc1
InChIKey: BTMSTXDOHAMGPC-BUVRLJJBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 523.41, ALogP 5.24, HBA 5, HBD 1, PSA 89.27, QED 0.34