lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)NC(c1ccccc1)c1ccccc1
InChIKey: ZZVUMPSNSOBAME-CCEZHUSRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.43, ALogP 5.17, HBA 3, HBD 1, PSA 55.4, QED 0.41
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1
InChIKey: ZTAIOMSUGXJQJB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 304.41, ALogP 0.34, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)c3ccc(Cl)cc3)c2=O)CCC4)cc1C
InChIKey: RQLZJLYOIGWNCA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.97, ALogP 4.86, HBA 6, HBD 0, PSA 61.07, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCN(C)CC2)cc1
InChIKey: LGHPEAZBNLSKLF-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 1.43, HBA 5, HBD 2, PSA 77.57, QED 0.77
Compound (SMILES): COc1ccccc1CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C
InChIKey: NMYAXKUYKHOEJT-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 390.44, ALogP 2.48, HBA 6, HBD 1, PSA 77.63, QED 0.57
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCC(C)C4)nc2n1
InChIKey: HRUFOKUREVQWJG-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 402.43, ALogP 3.68, HBA 7, HBD 1, PSA 95.97, QED 0.72
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@H]12
InChIKey: DOUNRQBQTRFSMP-CORVOUDHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.62, ALogP 3.6, HBA 6, HBD 2, PSA 99.43, QED 0.27
Compound (SMILES): CCN1C(NCCc2cccs2)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: QECMDZIKRVPCPT-LZQZEXGQSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.53, ALogP 3.49, HBA 6, HBD 1, PSA 53.93, QED 0.77
Compound (SMILES): CCC(C)n1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O
InChIKey: KSJNBPJQVFGAEJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.91, ALogP 5.51, HBA 5, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N=C(S)Nc1ccccc1
InChIKey: RKTJGJVSKQREKG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.34, ALogP 3.63, HBA 4, HBD 2, PSA 76.76, QED 0.3
Compound (SMILES): O=C(NN1C(=O)C2C(C1=O)C1C=CC2C12CC2)c1ccccc1Cl
InChIKey: CYFAWMLGPQCVSC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.78, ALogP 2.18, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: SEVLWZCOBVEAGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.56, ALogP 3.15, HBA 5, HBD 2, PSA 91.65, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)CN2CCCC(C)C2)c([N+](=O)[O-])c1
InChIKey: QHHJZFSEIQVRSY-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 307.35, ALogP 2.27, HBA 5, HBD 1, PSA 84.71, QED 0.67
Compound (SMILES): Cc1cccc(N(NC(=O)C(O)(c2ccccc2)c2cccs2)C(=O)c2ccccc2)c1
InChIKey: QCMJMOWFCODCMC-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. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.54, ALogP 4.67, HBA 4, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)c3cccc(C)c3)sc3c2CCC3)cc1
InChIKey: QAZKDEPUEZHBGQ-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 406.51, ALogP 5.06, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): COC(=O)c1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)cc([N+](=O)[O-])c1
InChIKey: NBYUFYAOAOOUGD-GDNBJRDFSA-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 461.48, ALogP 2.91, HBA 9, HBD 1, PSA 135.92, QED 0.29
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCCCC1
InChIKey: QUEBCBGFFOQOQW-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 339.22, ALogP 4.66, HBA 3, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): O=C(C[n+]1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1Cl.[Cl-]
InChIKey: UBIVSIFTMSETED-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 365.76, ALogP 4.44, HBA 1, HBD 1, PSA 32.98, QED 0.68
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1
InChIKey: YHSSUFBBTYGHMU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 7156 nM (pChEMBL 5.139999866485596)
Descriptors: MW 415.41, ALogP 3.38, HBA 7, HBD 1, PSA 91.68, QED 0.55
Compound (SMILES): Cc1cnc(NC(=O)c2ccncc2)s1
InChIKey: XQJPDOGUWRFCHN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C/c3cc(C)n(-c4ccccn4)c3C)C2=O)cc1
InChIKey: CLMPZQGQXVTLAW-DEDYPNTBSA-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 386.46, ALogP 3.89, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): COCCCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: LDYLOSPDKCFVID-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 2.77, HBA 5, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): CNC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O
InChIKey: ZEPRZXZWJIOBQE-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.38, ALogP 0.89, HBA 7, HBD 1, PSA 79.6, QED 0.89
Compound (SMILES): Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(F)cc1)C2
InChIKey: BLKBFRWEZKDRDP-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 383.46, ALogP 5.11, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F
InChIKey: JJLUWIALFBPUTM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 365.31, ALogP 3.25, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: LKMUXDJRCIBCRA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.53, ALogP 4.47, HBA 4, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: YFRXAUMSFWLIKW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.83, ALogP 3.78, HBA 2, HBD 1, PSA 39.34, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc([N+](=O)[O-])o1
InChIKey: BJNCOXWOISEZNX-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 321.34, ALogP 3.63, HBA 7, HBD 1, PSA 98.27, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ncncc3C(=O)N1CC2
InChIKey: BQAIMIXCPBEADV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.34, ALogP 1.79, HBA 5, HBD 0, PSA 64.55, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc(Br)c1
InChIKey: CKJYLWGFRFMBRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.27, ALogP 3.48, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3nc(O)cc(C(=O)O)c3c2)CC1
InChIKey: CGGXCJODTVQCET-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.4, ALogP 2.06, HBA 5, HBD 2, PSA 107.8, QED 0.88
Compound (SMILES): COC(=O)CCC(=O)Nc1sc(Cc2ccccc2)c(C)c1C(N)=O
InChIKey: SBYCSVOUQFRMNP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.44, ALogP 2.64, HBA 5, HBD 2, PSA 98.49, QED 0.74
Compound (SMILES): CCCCCCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: RNXHADDNDXRCHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.42, ALogP 3.94, HBA 4, HBD 1, PSA 76.11, QED 0.78
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2cccnc2)cc1
InChIKey: CBISZRCBZPCLMD-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 405.48, ALogP 3.64, HBA 7, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): COc1cc(OC)c2ccc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc(N(C)C)cc1
InChIKey: DWPABXSZAMPFCK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 464.61, ALogP 5.13, HBA 6, HBD 0, PSA 55.15, QED 0.43
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1cccc([N+](=O)[O-])c1
InChIKey: FUVXZVJJSJOUJI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.33, ALogP 3.75, HBA 5, HBD 1, PSA 72.99, QED 0.57
Compound (SMILES): O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccc2c(c1)OCO2
InChIKey: IQJJOLTWRWAIIC-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 469.98, ALogP 5.15, HBA 7, HBD 1, PSA 73.34, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C(=O)C=[N+]=[N-])cc1
InChIKey: NQQOGUWJUGFNRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 202.26, ALogP 2.47, HBA 1, HBD 0, PSA 53.47, QED 0.31
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2ccccc2)cc1OC
InChIKey: JTFGTWDFDRRWDT-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 329.35, ALogP 2.65, HBA 4, HBD 2, PSA 84.86, QED 0.82
Compound (SMILES): CC(=C/C(=O)O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: JGOBGAMTXYHXIO-BVCYWKNDSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 233.22, ALogP 2.64, HBA 3, HBD 1, PSA 80.44, QED 0.37
Compound (SMILES): COc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)c(OC)c1OC
InChIKey: WZGGVFUTKXUPTC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.53, ALogP 3.84, HBA 9, HBD 1, PSA 113.28, QED 0.44
Compound (SMILES): N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccccc1-c1ccccc1
InChIKey: IFQGDIWFADYAQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.37, ALogP 3.01, HBA 5, HBD 2, PSA 109.03, QED 0.74
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)C(Cc3ccc(OC)cc3OC)C2=O)cc1
InChIKey: NFQNHGBLQCRMRK-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 382.42, ALogP 2.71, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2ncc3ccccc32)CC1
InChIKey: JRLKQIXGHJUHMF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.36, ALogP 1.34, HBA 5, HBD 0, PSA 67.67, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2ccncc2)cc1S(=O)(=O)N(C)C
InChIKey: LYVFPXSYHYLBIP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.39, ALogP 1.89, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CCCC(=O)Nc1nnc(S(=O)(=O)N(C)c2ccccc2)s1
InChIKey: PJIZDEBHPCEJDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.43, ALogP 2.1, HBA 6, HBD 1, PSA 92.26, QED 0.81
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3cc(OC)cc(OC)c3)s2)cc1
InChIKey: FLUJMVUITCOVIJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.45, ALogP 3.41, HBA 7, HBD 1, PSA 82.57, QED 0.67
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: FGIBCHMGVOETRF-SFHVURJKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.42, ALogP 2.15, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)c2c1
InChIKey: SCOWDQKAQUKTCD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.54, ALogP 4.34, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): COC(=O)Nc1nnc(SCc2ccc(C)cc2)s1
InChIKey: NHJFWFGFGZNPRD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.39, ALogP 3.32, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CC(Sc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1)C(=O)O
InChIKey: VBAZGFWELKLPEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.38, ALogP 3.36, HBA 4, HBD 2, PSA 83.05, QED 0.55
Compound (SMILES): CCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIKey: JVFRXJMJJBGRRB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.83, ALogP 4.38, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: QCCYQSLOIUJWES-FYWRMAATSA-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 244.38, ALogP 2.73, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC)n1
InChIKey: VOYXYUJYDYOQBG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.32, ALogP 2.52, HBA 8, HBD 2, PSA 115.1, QED 0.43
Compound (SMILES): CC(=O)c1ccccc1OC(=O)c1c(F)cccc1F
InChIKey: VUHFSGPNYGKLNO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.24, ALogP 3.39, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): Cc1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1.[Cl-]
InChIKey: GUZBDDWUTWFVLT-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 329.73, ALogP 3.59, HBA 1, HBD 1, PSA 32.98, QED 0.86
Compound (SMILES): COC(=O)CC(NC(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: UBFSZTFOBCCTLL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.35, ALogP 3.03, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN1C(=O)Nc1cccc(Cl)c1
InChIKey: FQQFFOGXEDEMGB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.87, ALogP 3.7, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc1CO2
InChIKey: QBNQNHFJZGZMPO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.43, ALogP 5.08, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIKey: SURYOOCJKPJCFJ-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 294.35, ALogP 3.48, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCCCn1c(N)c(N(C(=O)CSc2nnnn2-c2ccccc2C)C2CCCC2)c(=O)[nH]c1=O
InChIKey: CHCVZCZLDYDVRN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 498.61, ALogP 2.27, HBA 10, HBD 2, PSA 144.79, QED 0.43
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCc3ccccc3F)C2)cc1
InChIKey: XJWMFMOMVWIXEC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.44, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)o2)c1
InChIKey: LCNNJSFSNJMSGE-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.42, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSc2ccc(Cl)cc2)s1
InChIKey: NNMIYIGWDKMLNX-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 411.34, ALogP 5.78, HBA 5, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: GRCZPBSVGRPYCV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.42, ALogP 3.45, HBA 5, HBD 2, PSA 98, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2cccn(Cc3ccc(C(F)(F)F)cc3)c2=O)CC1
InChIKey: CPMCAOFCSSJQLV-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 379.38, ALogP 2.3, HBA 4, HBD 0, PSA 45.55, QED 0.82
Compound (SMILES): CN1C(=O)C(=C/C=C/Nc2ccccc2)C(=O)N(C)C1=O
InChIKey: WEKJXHBNKZQLEK-UXBLZVDNSA-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 285.3, ALogP 1.59, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C(c1ccccc1C)CC(=O)O2
InChIKey: YOCHOFUHNXLUHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.31, ALogP 3.44, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CCCc4ccccc43)noc1-2
InChIKey: FTHJGBUEJVSENS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.41, ALogP 4.04, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): CC1(C)COC(Cn2c3ccccc3c3ccccc32)O1
InChIKey: HJCHTYJANKXXRS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.36, ALogP 3.95, HBA 3, HBD 0, PSA 23.39, QED 0.71
Compound (SMILES): CCN(CC)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: JLCZYNATQFFIQI-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.35, ALogP 3.33, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCCN2CCCC(O)C2)no1
InChIKey: PKQJCDJVCBDRSS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.49, ALogP 2.16, HBA 7, HBD 2, PSA 87.83, QED 0.67
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1ccc(C(F)(F)F)n1
InChIKey: OWZHMYVQMBBUQA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.25, ALogP 2.46, HBA 6, HBD 1, PSA 99.29, QED 0.66
Compound (SMILES): CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1
InChIKey: OTFCWUPHOPBYLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.48, ALogP 4.44, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N
InChIKey: SQDXYBBUJILGGE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.33, ALogP 1.44, HBA 7, HBD 1, PSA 99.83, QED 0.56
Compound (SMILES): CN(C(=O)Nc1ccc(Cl)cc1)c1c2c(nn1C)CCCC2
InChIKey: CEINPMNJKVLMON-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 318.81, ALogP 3.62, HBA 3, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)c3ccc4ncsc4c3)nc2C1
InChIKey: AGROGGSWGHUPMQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.46, ALogP 4.16, HBA 6, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): COc1cc(C(=O)NCC(=O)OCc2ccccc2Cl)cc(OC)c1OC
InChIKey: YWWHBZUJRPDRQY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.82, ALogP 2.84, HBA 6, HBD 1, PSA 83.09, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)sc1ncc(NC(=O)c3ccc(F)cc3)c(=O)n12
InChIKey: GBDCCCBYSBPPQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.38, ALogP 3.61, HBA 5, HBD 1, PSA 63.47, QED 0.6
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21)Nc1ccc(F)cc1
InChIKey: WYRGTNVXUNGVLW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 566.55, ALogP 3.59, HBA 8, HBD 2, PSA 120.66, QED 0.31
Compound (SMILES): CCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(Cc3ccco3)C2)cc1OCC
InChIKey: DGGUBFFSESVDDX-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 443.5, ALogP 2.52, HBA 6, HBD 1, PSA 101.32, QED 0.61
Compound (SMILES): O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: VGDIMZHWPNHCFN-JXAWBTAJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.51, ALogP 2.76, HBA 7, HBD 0, PSA 85.27, QED 0.54
Compound (SMILES): COc1cc(CCN2C(=O)N[C@@H](c3cccc(C(F)(F)F)c3)C(C(C)=O)=C2C)cc(OC)c1OC
InChIKey: WTBKFVFZKINKAT-QFIPXVFZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 492.49, ALogP 4.9, HBA 5, HBD 1, PSA 77.1, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2)c([N+](=O)[O-])c1
InChIKey: DGHSMVHVDXJBQT-JXMROGBWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.52