lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(C)C3)C2)cc1
InChIKey: UUUZJROHUIXBRE-KRWDZBQOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.39, ALogP 2.25, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1
InChIKey: YZKIGMDYLCTXCN-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 386.93, ALogP 3.67, HBA 3, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): Cc1nc(S(=O)(=O)c2cccc(Cl)c2)nc2c1CCC2
InChIKey: AZVHXRNBJVTBNS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.79, ALogP 2.76, HBA 4, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCc4cccnc4)o3)cc2)CC1
InChIKey: MMCPYKXPJBWFEA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.56, ALogP 3.84, HBA 7, HBD 0, PSA 89.19, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)OCc1ccccc1
InChIKey: NORCZDWWDAPIPX-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 484.59, ALogP 4.16, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): CCOc1cc2[nH]c(=S)n(C3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OCC
InChIKey: BYZRUFPDIGIPLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.58, ALogP 4.69, HBA 6, HBD 1, PSA 59.49, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1
InChIKey: RPJUZQWBCPKXBK-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 378.79, ALogP 2.91, HBA 4, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIKey: CRSJAIFWVRTMPP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.41, ALogP 2.12, HBA 8, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1Cl
InChIKey: XYQMZJRMLYNPRO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.96, ALogP 4.37, HBA 6, HBD 1, PSA 75.94, QED 0.66
Compound (SMILES): Cc1cccc(-c2nnc(N)s2)c1
InChIKey: LPOIZXBPFTXVAO-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 191.26, ALogP 2.1, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): O=C(O)CSc1nnc2c3ccccc3c3ccccc3c2n1
InChIKey: XZGDBVGWDJBZRI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 321.36, ALogP 3.51, HBA 5, HBD 1, PSA 75.97, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc1
InChIKey: FMEGASAEILKYTA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 458.57, ALogP 5.48, HBA 7, HBD 1, PSA 87.9, QED 0.37
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc(C)c1C
InChIKey: GFYPBFCLRNYMIL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.44, ALogP 2.69, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)o1
InChIKey: IYPVXMBWUREGGM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.38, ALogP 3.38, HBA 7, HBD 1, PSA 90.39, QED 0.68
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1
InChIKey: UXHDVTDAQNPAIY-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 456.99, ALogP 3.32, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1
InChIKey: VNDPIAGDWLNHKL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458, ALogP 3.5, HBA 5, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): CCCn1nc(Oc2nc(NCC)nc(NCC)n2)ccc1=O
InChIKey: UEKDCUHVKVZWHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.37, ALogP 1.49, HBA 9, HBD 2, PSA 106.85, QED 0.75
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccccc3)c2NC(C)=O)cc1OC
InChIKey: MXHMPFUSPGDIST-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 351.41, ALogP 3.82, HBA 5, HBD 1, PSA 65.38, QED 0.76
Compound (SMILES): COc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c(C)c1C
InChIKey: LEWSHVKWFHASTE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 446.6, ALogP 4.92, HBA 5, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): O=C(N1CCCCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: KKQZYQWMBNAIEG-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 392.5, ALogP 4.17, HBA 2, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C)c1
InChIKey: HYPHURACKKXCLL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 2.64, HBA 5, HBD 1, PSA 85.34, QED 0.87
Compound (SMILES): Brc1ccc(-c2nnc3sc(CN4CCN(c5ccccc5)CC4)cn23)cc1
InChIKey: SKGGEOOIMOJPAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.4, ALogP 4.54, HBA 6, HBD 0, PSA 36.67, QED 0.45
Compound (SMILES): Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccccc1)C3
InChIKey: ZVHSZXJOKYNMHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.43, ALogP 4.11, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): COCC(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: OROZHXMJRQVIHA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.42, ALogP 2.54, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1cccc(Cl)c1
InChIKey: USTGHJFYDGLRES-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.16, ALogP 4.05, HBA 5, HBD 0, PSA 52.71, QED 0.66
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1csnn1
InChIKey: QKVQIEFCCRUHBA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.44, ALogP 2.55, HBA 5, HBD 1, PSA 75.19, QED 0.9
Compound (SMILES): CCn1c(S)nnc1-c1ccccc1O
InChIKey: GLHFSNPXOZMSHP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 9175 nM (pChEMBL 5.039999961853027)
Descriptors: MW 221.29, ALogP 1.96, HBA 5, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: ZIAHEDPZUGMZMM-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 362.45, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)NCc2ccccc2)c(C(=O)OC)c1C
InChIKey: OAWYOGCPICCQMT-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 383.45, ALogP 2.11, HBA 7, HBD 1, PSA 98.77, QED 0.77
Compound (SMILES): Sc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1
InChIKey: QTRUCDUIWBUCJV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.79, ALogP 4.48, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)Cc2ccccc2)c1O
InChIKey: QCSUTZFIHSEGOO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.37, ALogP 4.03, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1
InChIKey: CTKRDDBIPDFHDW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.54, ALogP 1.92, HBA 7, HBD 1, PSA 78.01, QED 0.77
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1
InChIKey: ZWYDNBBNRRWODW-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 414.44, ALogP 5.38, HBA 6, HBD 0, PSA 64.8, QED 0.48
Compound (SMILES): CCCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O
InChIKey: JWJHASGBDDCIPN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 460.55, ALogP 3.44, HBA 5, HBD 1, PSA 104.22, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)N1CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIKey: CGPGYCAQVLJTKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 465.54, ALogP 4.57, HBA 7, HBD 0, PSA 80.98, QED 0.27
Compound (SMILES): COC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
InChIKey: ITWNUCXLIIBMTG-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 469.01, ALogP 4.32, HBA 6, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): Cc1ccc(C)c(N2C(=O)C3C4C=CC(CC4)C3C2=O)c1
InChIKey: CTCQPEXAXPGKMY-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 281.36, ALogP 3.01, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: JRDCUEPBCFIPLS-DTQAZKPQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.38, ALogP 2.46, HBA 5, HBD 3, PSA 121.78, QED 0.5
Compound (SMILES): COc1ccc2nc(Nc3nc4ccc(NC(C)=O)cc4s3)sc2c1
InChIKey: WQYKAMXIXRAOBN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.46, ALogP 4.62, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1
InChIKey: PTFOPVVIQROFDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.29, ALogP 3.05, HBA 5, HBD 1, PSA 74.88, QED 0.72
Compound (SMILES): CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: SGBODDRGQKZBFJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.25, ALogP 2.67, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCC4C)cc23)cc1OCC
InChIKey: TXSVSPJNESANKU-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 541.67, ALogP 3.86, HBA 6, HBD 2, PSA 117.8, QED 0.4
Compound (SMILES): Cc1ccsc1/C=C(\CC(=O)O)c1nc2ccccc2o1
InChIKey: ZSCKSJIEWUEHCI-DHZHZOJOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.35, ALogP 4.21, HBA 4, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)cc1
InChIKey: HLHKTULBVKQSAH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.51, ALogP 5.56, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccccc1
InChIKey: OVHZCESSRWPSTC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.27, ALogP 0.27, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1
InChIKey: TYWZYNYHEVTCJH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.61, ALogP 4.53, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Cl)cc3)n2)c1
InChIKey: XGOOKWDXDCKQPV-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 405.91, ALogP 4.3, HBA 5, HBD 0, PSA 76.3, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)c1OC
InChIKey: YOCXDDOHYDFLAU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.42, ALogP 5.09, HBA 5, HBD 2, PSA 89.8, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCCCC3C)c(O)c2c1
InChIKey: DTVKRZUTARXFCC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.62, ALogP 2.97, HBA 6, HBD 2, PSA 102.84, QED 0.56
Compound (SMILES): O=C(Cc1cccs1)N(c1ccc(F)cc1)C1(C(=O)NC2CCCCC2)CCCC1
InChIKey: TWQDZHRSZRQAFN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.57, ALogP 5.22, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): O=C(COc1ccccc1)Nc1c(Cl)ccc2nsnc12
InChIKey: DLRZGUFORUGGCH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 319.77, ALogP 3.36, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): C=CCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIKey: UIQMPVFCYITWMX-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 329.36, ALogP 3.16, HBA 6, HBD 0, PSA 87.26, QED 0.34
Compound (SMILES): CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(C(C)C)cc4)c(C)c23)CC1
InChIKey: KPBZYKPRLUTXQE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.61, ALogP 4.91, HBA 6, HBD 1, PSA 61.36, QED 0.59
Compound (SMILES): COc1cc(OC)c(OC)cc1CN1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1.O=C(O)C(=O)O
InChIKey: ULNIWBGBCRNQOP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 463.56, ALogP 2.18, HBA 7, HBD 1, PSA 97.41, QED 0.64
Compound (SMILES): CCC(C(=O)OC)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIKey: PJHVHVUKTMAENG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.77, ALogP 2.36, HBA 7, HBD 0, PSA 79.01, QED 0.68
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: KODOISNIPJIWLT-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 418.45, ALogP 3.09, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2C1
InChIKey: NYIAYAVVAQCDOP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.8, ALogP 3.44, HBA 3, HBD 2, PSA 79.03, QED 0.88
Compound (SMILES): O=C(COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)Nc1ccccc1
InChIKey: XELOJTBBZUTCET-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.32, ALogP 4.26, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): CN(C(=O)CSc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3)c1ccccc1
InChIKey: MFBXHUPREHGERA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.62, ALogP 4.6, HBA 7, HBD 1, PSA 72.11, QED 0.48
Compound (SMILES): CCOC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIKey: LXMZRMFHPXLTQE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 252.23, ALogP 1.4, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): Cc1nn2c(O)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: YKHYRTQNOMSHBV-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 281.36, ALogP 3.71, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1cc(O)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1
InChIKey: ZMNJUNYZMKJBBG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.46, ALogP 3.4, HBA 5, HBD 1, PSA 52.49, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: CGRBBPZQGXIYGS-RVDMUPIBSA-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 366.33, ALogP 2.98, HBA 5, HBD 3, PSA 121.78, QED 0.58
Compound (SMILES): COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: GKJHNECWHQKBQS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.47, ALogP 2.37, HBA 6, HBD 1, PSA 108.73, QED 0.74
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2cccs2)c1
InChIKey: XRPVRHOSGACNPK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.32, ALogP 2.74, HBA 4, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1
InChIKey: JGJDTUVUWZFEGG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 342.19, ALogP 2.9, HBA 7, HBD 2, PSA 89.03, QED 0.78
Compound (SMILES): O=C(CSCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: HLSAUKUKXCPRTI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 344.44, ALogP 2.5, HBA 4, HBD 0, PSA 53.76, QED 0.84
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c2ccccc2c1=O
InChIKey: GEZBDIQLZLPHFK-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 396.47, ALogP 3.66, HBA 5, HBD 2, PSA 88.26, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl
InChIKey: RIGSARLPHOOQCX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 402.64, ALogP 4.31, HBA 4, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIKey: OQXYESWOUBIQCA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.48, ALogP 4.87, HBA 6, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)nc(O)n4Cc3ccc(F)cc3)cc2)CC1
InChIKey: MKFRXHXTYSRVIZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.53, ALogP 3.93, HBA 6, HBD 2, PSA 73.63, QED 0.47
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: MJMOFPKCZWOZMM-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 441.51, ALogP 3.08, HBA 6, HBD 0, PSA 92.95, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: NCOIOIQZWXARCE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 387.44, ALogP 2.45, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CC1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O
InChIKey: FJMWEPAMTKIZJZ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.4, ALogP 3.1, HBA 5, HBD 0, PSA 80.25, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)n3ncnc3n2)cc1
InChIKey: LORDMKGLLKRCJP-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 302.34, ALogP 3.47, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Nc1cc(N)nc(SCc2cc(=O)oc3cc4c(cc23)CCC4)n1
InChIKey: OXVQUVCCUSSXHR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.41, ALogP 2.53, HBA 7, HBD 2, PSA 108.03, QED 0.43
Compound (SMILES): CCCCN(CCCC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: CGVJGBMMZOCHCU-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 343.47, ALogP 4.39, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): Cc1c(C(S)=Nc2ccccc2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIKey: WJZSZJIZXZCFJJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.39, ALogP 4.1, HBA 5, HBD 1, PSA 73.32, QED 0.26
Compound (SMILES): CC(=O)NCc1c(Cl)cccc1-n1cccc1
InChIKey: DNJQZFVRHFZBNW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 248.71, ALogP 2.77, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): CCN(CC)CC#CC(OC)(c1ccccc1)c1ccccc1.Cl
InChIKey: IQMLAJXJRWHPOY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.44, ALogP 3.92, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: ZZXGQRPOSMJKEK-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.26, ALogP 3.9, HBA 6, HBD 1, PSA 81.18, QED 0.61
Compound (SMILES): CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2C)cc1
InChIKey: JUWXHHRBDALIPT-RVDMUPIBSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.45, ALogP 4.01, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): O=C(CSCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: HLSAUKUKXCPRTI-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 17866.1 nM (pChEMBL 4.75)
Descriptors: MW 344.44, ALogP 2.5, HBA 4, HBD 0, PSA 53.76, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: FENVFVXNLHTKIZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.39, ALogP 4.19, HBA 4, HBD 1, PSA 43.26, QED 0.77
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)o2)c(OC)c1
InChIKey: ZGQORPHZWXXYJX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.55, ALogP 2.81, HBA 9, HBD 1, PSA 133.09, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccco1
InChIKey: BFMDPOKKTBBFDM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 399.39, ALogP 3.26, HBA 5, HBD 2, PSA 66.74, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCOCC1
InChIKey: KVVUWSCTRMEERJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 1.23, HBA 6, HBD 2, PSA 92.89, QED 0.79
Compound (SMILES): O=C(CN1CCOc2ccccc21)NCc1cccs1
InChIKey: JSCYLPZWBFRBMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.37, ALogP 2.26, HBA 4, HBD 1, PSA 41.57, QED 0.94