lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc(NC(=O)c2cnccn2)s1
InChIKey: QUYCJOXEKRKLRF-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 235.27, ALogP 1.14, HBA 6, HBD 1, PSA 80.66, QED 0.86
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cccc(OC(=O)c2ccco2)c1
InChIKey: CJOQYRXJPFRDDA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.42, ALogP 3.95, HBA 7, HBD 1, PSA 115.55, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc1
InChIKey: FZNXBYJDVXYNJA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.37, ALogP 2.8, HBA 4, HBD 1, PSA 69.97, QED 0.88
Compound (SMILES): CC(C)N(C(=O)Nc1ccc2nccnc2c1)C(C)C
InChIKey: BDYKNVRHMRWMMB-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 272.35, ALogP 3.28, HBA 3, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: RWBWLJJOVGDERZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.97, ALogP 4.76, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): CCCCn1nnc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n1
InChIKey: DXEUDVPRLPSOIN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.34, ALogP 2.89, HBA 8, HBD 1, PSA 128.98, QED 0.51
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN(CC)CC)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIKey: BNUZPBVFEWDFDK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 495.66, ALogP 6.42, HBA 6, HBD 0, PSA 61.14, QED 0.19
Compound (SMILES): CCN(c1cccc(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: HGAZVQWDLSGUKZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.49, ALogP 4.85, HBA 7, HBD 1, PSA 103.17, QED 0.38
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(OC)cc(OC)c3)o2)cc1
InChIKey: SUFOPRMZJLNZFJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 488.57, ALogP 3.82, HBA 8, HBD 1, PSA 123.86, QED 0.43
Compound (SMILES): CC1Cc2ccccc2N1c1ncnc2c1nnn2Cc1ccccc1
InChIKey: CCUGFXABKVOWQL-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 342.41, ALogP 3.35, HBA 6, HBD 0, PSA 59.73, QED 0.57
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc2c(c1)OCCO2
InChIKey: RLZFUGVEEJGLAF-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 359.36, ALogP 1.49, HBA 6, HBD 0, PSA 89.98, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(NC(=O)c4nsc5ccccc45)c3)CC2)cc1
InChIKey: MPBJQFNAFFDUCU-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 472.57, ALogP 4.52, HBA 6, HBD 1, PSA 74.77, QED 0.46
Compound (SMILES): CCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: VKOORRUUKPENHX-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  4977 nM (pChEMBL 5.302999973297119)
Descriptors: MW 341.44, ALogP 3.96, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): c1ccc(CN(Cc2ncc[nH]2)c2ccccc2)cc1
InChIKey: MKIKWCVTTNYSRM-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.34, ALogP 3.62, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: FKKWWTVAPKYUKB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.52, ALogP 3.07, HBA 7, HBD 2, PSA 120.83, QED 0.59
Compound (SMILES): CC/C(NNC(=O)c1ccccc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: PWUYLEWOTRTGAR-WUKNDPDISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.42, ALogP 1.86, HBA 5, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): COc1cc(-c2c(C#N)c(N)nc(SCc3ccncc3)c2C#N)cc(OC)c1OC
InChIKey: KUCLIJFLARCHBQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.49, ALogP 3.79, HBA 9, HBD 1, PSA 127.07, QED 0.55
Compound (SMILES): Cc1ccc(C(CC(=O)O)Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: WGLAIGWPGUCUNX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.55, ALogP 3.79, HBA 7, HBD 2, PSA 94.48, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c3nc(CCCn4ccnc4-c4ccccc4)nnc3c2c1
InChIKey: UNMQBJJHYLHFIT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 368.44, ALogP 4.31, HBA 5, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YLZSJBGBKOINMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.45, ALogP 1.16, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)N2CCSC2c2ccc(OC)cc2)cc1
InChIKey: JEFNGIWYLXETLU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.54, ALogP 4.32, HBA 5, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1ccccc1C
InChIKey: UXPFPXUTVHGZMU-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.55, ALogP 5.39, HBA 6, HBD 2, PSA 106.6, QED 0.37
Compound (SMILES): Clc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1
InChIKey: GFCLNQMRKBDWHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.81, ALogP 4.3, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc2nccc(-c3ccccc3)n2n1
InChIKey: UCGCUMYEUDKRMT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.33, ALogP 2.59, HBA 6, HBD 0, PSA 80.46, QED 0.52
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1)C(C)C
InChIKey: IRVNONKFJGGSCQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 484.6, ALogP 5.37, HBA 6, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1Cc1ccc2c(c1)OCO2
InChIKey: NMGKRCLVSYGIQL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.42, ALogP 4.02, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): COc1ccc(Nc2nnc(SCC(=O)/C=C3/N(C)c4ccccc4C3(C)C)s2)cc1
InChIKey: SWDSJGUAKYUMRG-DEDYPNTBSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.61, ALogP 5.26, HBA 8, HBD 1, PSA 67.35, QED 0.39
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)no2)c1
InChIKey: FXBISMLJWSAZKK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccc(CNc2ncncc2-c2c(C)noc2C)c(OC)c1
InChIKey: BCBXEOYLBJJSRR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.38, ALogP 3.38, HBA 7, HBD 1, PSA 82.3, QED 0.74
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1
InChIKey: JSMIVPHTYGQDHI-DHZHZOJOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.33, ALogP 4.07, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): CC(C)Cn1c(S)nnc1Cc1ccccc1
InChIKey: YHRSLOHHPAQMRY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.37, ALogP 2.81, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)c(OC)c1
InChIKey: WMRZCRRGWQURAJ-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 415.45, ALogP 4.65, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)c1ccc2c(c1)OCCO2
InChIKey: OVICOFTXTQNVEN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.44, ALogP 2.32, HBA 7, HBD 1, PSA 90.64, QED 0.73
Compound (SMILES): CC(C)c1ccc(O)c(NC(=S)NC(=O)CCc2ccccc2)c1
InChIKey: RNEKLAKLZAYZOO-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 342.46, ALogP 3.96, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCCc1cc(O)nc(Nc2ccc(N3CCCCC3)cc2)n1
InChIKey: NYCMAIRZZXUNCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.42, ALogP 3.87, HBA 5, HBD 2, PSA 61.28, QED 0.88
Compound (SMILES): O=S(=O)(NCC(O)COCc1ccco1)c1cccs1
InChIKey: JGYNBZUWTGQZNY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 14000.72 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.39, ALogP 1.2, HBA 6, HBD 2, PSA 88.77, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(-c2ccccc2)n1
InChIKey: IZWHYEMNPSFPAC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.55, ALogP 2.77, HBA 6, HBD 1, PSA 93.53, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: COXVTLYNGOIATD-YKSAKOAQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): CC(N=C(S)NCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: UQGWXTAWOZSDBV-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 346.52, ALogP 4.81, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=c1cc(CO)oc(C(Nc2cccc([N+](=O)[O-])c2)c2ccccn2)c1O
InChIKey: NZSJKINXKPRJRY-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 369.33, ALogP 2.34, HBA 8, HBD 3, PSA 138.73, QED 0.44
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1
InChIKey: LUQFVPQHEAJURV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 269.3, ALogP 3.19, HBA 5, HBD 1, PSA 71.08, QED 0.9
Compound (SMILES): Cc1cccnc1NC(=O)c1cc2ccccc2oc1=O
InChIKey: FFHAWTDFEPKOFQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.28, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1O
InChIKey: KRVBOHJNAFQFPW-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 = 7809 nM (pChEMBL 5.110000133514404)
Descriptors: MW 257.31, ALogP 3.68, HBA 4, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccs1
InChIKey: VYMOXHRGVXEVOZ-FMIVXFBMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.31, ALogP 2.21, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cl.Clc1c(OCCCn2ccnc2)ccc2ccccc12
InChIKey: ILTMASYAXPTCHC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.76, ALogP 4.16, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): CC(C)(C)Nc1nc(SCc2ccccc2)nc(N2CCOCC2)n1
InChIKey: JXAPBIBCKQFNSI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.5, ALogP 3.21, HBA 7, HBD 1, PSA 63.17, QED 0.82
Compound (SMILES): Cl.O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1cccnc1
InChIKey: IPZYGCDLJFEYQN-CALJPSDSSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 315.37, ALogP 4.56, HBA 3, HBD 0, PSA 39.19, QED 0.49
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)CC(N(O)c2ccccc2)C1=O
InChIKey: QMTDKVJOBKJVSL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.77, ALogP 3.18, HBA 4, HBD 1, PSA 60.85, QED 0.69
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: HGBFBWJKJFZPAP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.86, ALogP 4.98, HBA 8, HBD 1, PSA 124.05, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1
InChIKey: OTQOUYWUQIJRDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 400.45, ALogP 4.15, HBA 5, HBD 0, PSA 70.82, QED 0.71
Compound (SMILES): CCOc1ccc(CC(=O)C2C(=O)CCCC2=O)cc1OCC
InChIKey: RWDHRVAVLHTCSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.37, ALogP 2.53, HBA 5, HBD 0, PSA 69.67, QED 0.72
Compound (SMILES): COC(=O)C1=C(NC(=O)c2cccs2)CCS1
InChIKey: ZGMGNUZNELWDMC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.35, ALogP 2, HBA 5, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: LBQRDZHZLQWXOJ-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.32, ALogP 1.97, HBA 9, HBD 1, PSA 146.94, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Br)o1
InChIKey: TWEONBLONCCVLM-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 273.11, ALogP 2.75, HBA 4, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): Fc1ccccc1OCCSc1[nH]cnc2ncnc1-2
InChIKey: BRCQTXJCGQGNDZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.32, ALogP 2.61, HBA 5, HBD 1, PSA 63.69, QED 0.44
Compound (SMILES): Cc1c(C(=O)OC2CCCC2C)[nH]c2c1C(=O)CCC2
InChIKey: BEVGCABHIVXCEU-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 275.35, ALogP 3.19, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccccc1[N+](=O)[O-])C(C#N)C#N
InChIKey: AHRZCKBBODFMPF-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.27, ALogP 2.13, HBA 6, HBD 2, PSA 139.63, QED 0.65
Compound (SMILES): COc1cc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)ccc1OCc1ccccc1
InChIKey: ZKQFSSGFXLHRKD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 487.58, ALogP 5.08, HBA 7, HBD 0, PSA 78.94, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)C1CCN(c2ncccn2)CC1
InChIKey: RPGBHWCRKFDDMS-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 322.41, ALogP 2.82, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(-c3cccc4ccccc34)n2)n1
InChIKey: FCPMPYBZJDPQTC-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.37, ALogP 3.78, HBA 5, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)COc2ccccc2C(N)=O)c1
InChIKey: KGXWVMJBHDGEBN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.31, ALogP 1.81, HBA 4, HBD 2, PSA 90.65, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc3ccccc3c2)c1
InChIKey: HHZNWFMAOMBCMP-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 289.33, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12
InChIKey: WYRKBWWCGRVROM-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 427.53, ALogP 3.63, HBA 5, HBD 1, PSA 92.51, QED 0.67
Compound (SMILES): O=S(=O)(NCCc1cn2ccccc2n1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: FOFLOODFUZNBJA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.36, ALogP 3.01, HBA 4, HBD 1, PSA 63.47, QED 0.68
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(OC)c1
InChIKey: WSRKLAJAHJKYKU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1630 nM (pChEMBL 5.788000106811523)
Descriptors: MW 430.41, ALogP 2.49, HBA 9, HBD 0, PSA 117.44, QED 0.27
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
InChIKey: DURZYRKPUIBFOO-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 5.05, HBA 5, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): O=c1c2cc(Br)ccc2[nH]c(=S)n1-c1ccccc1
InChIKey: VYQBHLQJGGBSDC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.21, ALogP 3.81, HBA 3, HBD 1, PSA 37.79, QED 0.69
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(-n2ccnc2)c2ccccc21
InChIKey: WUBVJSYRHXOQIJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.25, ALogP 1.63, HBA 6, HBD 0, PSA 82.96, QED 0.52
Compound (SMILES): Cc1cc2nn(-c3cccc4ccccc34)nc2cc1N
InChIKey: OYIAMBODMBMDGO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.54
Compound (SMILES): Nc1ccc(Oc2ncccn2)cc1
InChIKey: OYPOTUTZLSXURN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 187.2, ALogP 1.85, HBA 4, HBD 1, PSA 61.03, QED 0.73
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: HBNDJSBZQBSODN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.36, ALogP 2.99, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Brc1cccc(-c2nc(-c3ccncc3)no2)c1
InChIKey: APZNOVIGOGKSLS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 16570 nM (pChEMBL 4.78000020980835)
Descriptors: MW 302.13, ALogP 3.56, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): CC(C)CN(CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)CC(C)C
InChIKey: SCJPSZALJWWXOK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 536.74, ALogP 3.1, HBA 6, HBD 1, PSA 99.26, QED 0.41
Compound (SMILES): Cc1cc(OCCCn2ccnc2)cc(C)c1Cl
InChIKey: UOLVTUVNQRAZPK-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 264.76, ALogP 3.62, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): CCC(=O)Nc1cnc(NC(=O)c2cccc(F)c2)cc1C
InChIKey: OQDZGQQDNPXQKH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 301.32, ALogP 3.13, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): COc1cc2c(OC)cccc2cc1C(=O)O
InChIKey: VTPNSKNCVKIPIX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.24, ALogP 2.56, HBA 3, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: VKNHUJFWOVRCRK-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 394.88, ALogP 5.63, HBA 4, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1
InChIKey: GUJKTZSNYYLZHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.51, ALogP 5.28, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)o1
InChIKey: YGQUBOCWYGOXIE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.58, ALogP 4.14, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): CCOC(=O)/C=C/S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: XUUCIYFOJPYKOI-CMDGGOBGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 9222 nM (pChEMBL 5.039999961853027)
Descriptors: MW 297.33, ALogP 1.5, HBA 5, HBD 1, PSA 89.54, QED 0.66
Compound (SMILES): COC(=O)c1sc2nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(O)c2c1C
InChIKey: BQTVSMJNYFDDOC-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 466.49, ALogP 3.83, HBA 8, HBD 1, PSA 78.79, QED 0.59
Compound (SMILES): COc1cccc(N/C([S-])=C(/C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)c1
InChIKey: KWYHXGUJQAMHJW-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 1, PSA 85.35, QED 0.16
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(NC(=O)NC3CCCCC3)s2)c1
InChIKey: PTZVFSABDNTEPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.55, ALogP 3.73, HBA 7, HBD 3, PSA 105.24, QED 0.46
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: NUMZNWMRXNYYDD-KPKJPENVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.55, ALogP 2.81, HBA 7, HBD 3, PSA 122.31, QED 0.36
Compound (SMILES): NC(=O)c1c(NC(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCC2
InChIKey: VFZGTUFHTLYDMA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 492.97, ALogP 3.31, HBA 9, HBD 2, PSA 137.41, QED 0.36
Compound (SMILES): O=C(O)CCn1cc(/C=C/C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1
InChIKey: PYTRNXVWUCEWPD-RMKNXTFCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  52430 nM (pChEMBL 4.28000020980835)
Descriptors: MW 459.73, ALogP 5.34, HBA 4, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): CCOc1ccc(NC2=NC(N)=NC(C)(C)N2)cc1
InChIKey: XABUHKCLFIROTA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.33, ALogP 1.51, HBA 6, HBD 3, PSA 84.03, QED 0.77
Compound (SMILES): Cc1cc(O)ccc1Nc1nc2ccccc2nc1Nc1ccc(O)cc1C
InChIKey: FFAZSEDZKZUJFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 5.15, HBA 6, HBD 4, PSA 90.3, QED 0.37
Compound (SMILES): Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: KVVASTRPZBEADU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.49, ALogP 3.24, HBA 7, HBD 1, PSA 51.14, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c(OC)c1
InChIKey: GZMTZUSNJFFPLJ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.44, ALogP 4.53, HBA 7, HBD 1, PSA 82.3, QED 0.52
Compound (SMILES): CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1
InChIKey: GBQHEKAGZSNEBI-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 315.37, ALogP 3, HBA 6, HBD 1, PSA 87.21, QED 0.88
Compound (SMILES): COc1ccc(CN2CCN(CC(O)Cn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: WXIZYRMWFYFBOF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.56, ALogP 3.98, HBA 5, HBD 1, PSA 40.87, QED 0.48
Compound (SMILES): COc1ccc(CNC[C@@H](CCCCN(C)Cc2ccc(OC)cc2)N2C[C@H](c3ccccc3)N(CCc3ccc(Cl)c(Cl)c3)C(=O)C2=O)cc1
InChIKey: KDTMQIOUBMOSIC-FXBDCZLJSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 731.77, ALogP 7.43, HBA 6, HBD 1, PSA 74.35, QED 0.08