lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCCCC1
InChIKey: KYOGYHKZFXHBHO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.83, ALogP 4.76, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIKey: YFSGTGJLLRVDJS-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 203.2, ALogP 2.09, HBA 4, HBD 0, PSA 60.96, QED 0.55
Compound (SMILES): O=C(Nc1cccnc1)Nc1ccccc1Cl
InChIKey: MUQFKVHUWFVRDB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.69, ALogP 3.38, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Oc1nccc(Nc2ccccc2)n1
InChIKey: AXGVTUWIUMYUBE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 187.2, ALogP 1.93, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): Cc1ccc(N2CC(C(=O)OCc3ccccc3)CC2=O)cc1
InChIKey: ALJLCDTVFSOCFO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.09, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): O=C(c1cnccn1)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1
InChIKey: ADMPPVXJNBDGHK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.86, ALogP 4.4, HBA 3, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3C(=O)c4ccccc4S3(=O)=O)cc12
InChIKey: XMDIAWCSEKKNMV-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 472.52, ALogP 2.25, HBA 8, HBD 1, PSA 115.14, QED 0.52
Compound (SMILES): CNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: FLZPDVHRJDIJOZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.39, ALogP 1.11, HBA 7, HBD 1, PSA 73.85, QED 0.76
Compound (SMILES): COc1ccc(-n2c(=O)cc(N3CCOCC3)[nH]c2=O)cc1
InChIKey: DULODOQAXZWVNB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 303.32, ALogP 0.37, HBA 6, HBD 1, PSA 76.56, QED 0.89
Compound (SMILES): Cc1cccc(-n2ncc3c(NC4CCCCC4)ncnc32)c1
InChIKey: LVCYPOWUAJICJV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.4, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(Cn1nnc2ccccc21)C1CC1
InChIKey: FSKWTFJYVNPIJB-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 201.23, ALogP 1.41, HBA 4, HBD 0, PSA 47.78, QED 0.75
Compound (SMILES): O=C1C2C(C(=O)N1Cc1ccco1)C1C=CC2C12CC2
InChIKey: MYKWNNSRMQLNSO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.3, ALogP 1.98, HBA 3, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(N)=O)c(C)c1
InChIKey: JAVOJYTXWZZRJT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.33, ALogP 0.86, HBA 6, HBD 1, PSA 86.69, QED 0.83
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NLPPRZFTFSBKLY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 3.04, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: JFIDNVVMCZCIKA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.99, ALogP 2.6, HBA 8, HBD 0, PSA 68.3, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: FOMQCSCCKRHSED-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 431.49, ALogP 2.92, HBA 6, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): COc1ccccc1CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GPQHMPRFFMZCEK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.41, ALogP 3.32, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: PDEMYVIISHVHRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.47, ALogP 3.06, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: XLOGHENHNSKHQM-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 318.76, ALogP 3.61, HBA 3, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): c1cc2c(cc1C1CCCCC1)c1c3n2CCN=C3CCC1
InChIKey: OVCCKTVJNGWECO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 292.43, ALogP 4.83, HBA 2, HBD 0, PSA 17.29, QED 0.72
Compound (SMILES): CCn1c(COc2ccccc2OC)nc2ccccc21
InChIKey: OBRZBXSLWYFEJS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.64, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: XILVEPYQJIOVNB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.34, ALogP 3.61, HBA 5, HBD 2, PSA 67.79, QED 0.55
Compound (SMILES): NNC(=O)c1csc(-c2ccccc2)n1
InChIKey: UOOVLEVHLHNGPC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 219.27, ALogP 1.41, HBA 4, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)N3CCC4(CC3)OCCO4)c3ccccc3c2=O)c(OC)c1
InChIKey: WNNQQTBGGSFABT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.53, ALogP 1.5, HBA 9, HBD 1, PSA 121.22, QED 0.53
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1cccc(Cl)c1
InChIKey: KESDYVWVCYNIBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.93, ALogP 3.59, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(O)nc3)ccc2N2CCOCC2)cc1
InChIKey: MUBBUQDFYHNPQU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.53, ALogP 2.69, HBA 8, HBD 3, PSA 130.09, QED 0.47
Compound (SMILES): CCCCC(=O)Nc1nnc(-c2ccco2)o1
InChIKey: AZGXHAJJLRMKRL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.24, ALogP 2.46, HBA 5, HBD 1, PSA 81.16, QED 0.86
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(NC(=O)N3CCSc4ncccc43)c2)cc1
InChIKey: NXUFWEGMMKCRRV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.52, ALogP 4.46, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1-n1cnnn1
InChIKey: GWTPSWIFHBAOQY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.53, ALogP 2.15, HBA 7, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): CC1(C)Cc2ccccc2/C(=C/C(=O)N2CCCCCC2)N1.Cl
InChIKey: MNFJKUATIMDFKM-VSORCOHTSA-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 298.43, ALogP 3.35, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): C#CCNC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1
InChIKey: XNMGFLPANXTEIP-FUHWJXTLSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 335.44, ALogP 2.35, HBA 4, HBD 2, PSA 67.79, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCc2ccccc2)n(C)c1=O
InChIKey: CBISAXWWKWSWAO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.54, ALogP 1.23, HBA 9, HBD 0, PSA 98.51, QED 0.42
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN(C)Cc3ccccc3)c21
InChIKey: AUHWRGVEJFDPBT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 494.46, ALogP 3.55, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)Cn2cnc3ccccc3c2=O)cc1
InChIKey: BTBYEPZTFGTAPP-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 395.42, ALogP 1.31, HBA 7, HBD 1, PSA 99.52, QED 0.58
Compound (SMILES): O=c1c2cccnc2[nH]c(=S)n1CCC1=CCCCC1
InChIKey: LZSKRVYVQQWHRL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.39, ALogP 3.34, HBA 4, HBD 1, PSA 50.68, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)Nc2ncccc2C)cc1
InChIKey: SFBFYKZLHBKOQP-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 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): CN(C)CCNc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3
InChIKey: HLTIZFQGEAGFII-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.59, ALogP 3.66, HBA 8, HBD 1, PSA 66.41, QED 0.67
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3c(C(=O)c4ccccc4)oc4ccccc34)c2c1
InChIKey: ISNQCFSQIHSRMF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.47, ALogP 6.15, HBA 4, HBD 1, PSA 72.45, QED 0.33
Compound (SMILES): O=C(NCCc1cn[nH]c1)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIKey: RWKBVJNYBNTRFK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.42, ALogP 1.69, HBA 3, HBD 2, PSA 78.09, QED 0.79
Compound (SMILES): O=C(CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)Nc1ccc(F)cc1
InChIKey: XAZUEJWXUVVFNK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 537.64, ALogP 5.11, HBA 6, HBD 2, PSA 88.91, QED 0.39
Compound (SMILES): O=C(O)CCCNS(=O)(=O)c1ccc(Br)s1
InChIKey: HCNFPCOIVUHVEK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 328.21, ALogP 1.65, HBA 4, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1
InChIKey: NGQJTOQAIKDPIQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.36, ALogP 2.35, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: HIBBBRZWVAIWJL-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 397.48, ALogP 4.17, HBA 4, HBD 2, PSA 92.5, QED 0.68
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=O)N3CCOCC3)c(O)nc12
InChIKey: HXWGMTOGGNPJHB-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.46, ALogP 3.84, HBA 4, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC3=NCCS3)n2C)c1
InChIKey: AJHWULGTRMNVTL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.52, ALogP 1.36, HBA 8, HBD 2, PSA 101.27, QED 0.71
Compound (SMILES): C1CCCCC1.OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(Cl)cc32)CC1
InChIKey: GPCWCUHXAQMBHZ-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 493.54
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N3CCCC(O)C3)no2)cn1
InChIKey: JOKJCCSVADDGDO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.35, ALogP 1.55, HBA 6, HBD 1, PSA 88.69, QED 0.92
Compound (SMILES): O=C(O)Cc1ccc(NC(S)=Nc2ccc(Br)cc2Cl)cc1
InChIKey: KTEJPRUDMJAPLI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.7, ALogP 4.76, HBA 2, HBD 3, PSA 61.69, QED 0.39
Compound (SMILES): CSc1nc(C)cc(OCCO)n1
InChIKey: VBPZKKSNNWOILQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.26, ALogP 0.88, HBA 5, HBD 1, PSA 55.24, QED 0.58
Compound (SMILES): CNc1nc(Oc2ccccc2C(=O)OC)nc(SC)n1
InChIKey: ODJADQKDRVALJE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.35, ALogP 2.21, HBA 8, HBD 1, PSA 86.23, QED 0.66
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc3c(c2)OCO3)c1C
InChIKey: UNPYVQFXMDTLHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.35, ALogP 3.29, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): CC1CC(C)CN(CC(=O)N2c3ccccc3CCc3ccccc32)C1.O=C(O)C(=O)O
InChIKey: ZZDRUYSLVWGGOH-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 348.49, ALogP 4.43, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: PQJIGSQKFMOUCG-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 428.44, ALogP 5.58, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CN(C)/C(CN1CCOCC1)=C1\N=C(c2ccccc2)OC1=O
InChIKey: NMBLCVBREMVLJS-PFONDFGASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 315.37, ALogP 1.1, HBA 6, HBD 0, PSA 54.37, QED 0.61
Compound (SMILES): COc1ccc(CS(=O)(=O)c2nc[nH]n2)cc1
InChIKey: KCVPBNPFYJAIED-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.28, ALogP 0.79, HBA 5, HBD 1, PSA 84.94, QED 0.87
Compound (SMILES): Cc1ccc(CN(C)C(=O)C2CCC(=O)N(CCc3ccccc3)C2)o1
InChIKey: XLRCDPCJDCWAEO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.45, ALogP 3.03, HBA 3, HBD 0, PSA 53.76, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2cccs2)c1
InChIKey: LCUPIXMKBGZFKY-AQTBWJFISA-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 407.45, ALogP 4.37, HBA 5, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): COc1cccc(C(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: AFNWBTRMYIHBIL-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 408.54, ALogP 4.19, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): O=C(CC[S+]([O-])NCc1ccccc1)NCc1ccccc1
InChIKey: FXVDNSCJHGVWIZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.43, ALogP 2.15, HBA 3, HBD 2, PSA 64.19, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: ARVGDUOLHYKPEP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): COCCOC(=O)C1=C(C)NC(=O)NC1c1cccs1
InChIKey: XBAXXCPIHGBJFQ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.35, ALogP 1.57, HBA 5, HBD 2, PSA 76.66, QED 0.64
Compound (SMILES): CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc21
InChIKey: CAZCKDVLYUGUMO-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 417.98, ALogP 5.79, HBA 3, HBD 0, PSA 11.41, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c(C)c(CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1
InChIKey: OHOKVVUGDQTARO-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 424.46, ALogP 4.36, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1Cc1ccc(F)cc1
InChIKey: ZMYPLATZDOVPRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 380.46, ALogP 4.36, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): O=C(Nc1ccon1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: CAPVCJGFHFIRLN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.41, ALogP 2.49, HBA 5, HBD 1, PSA 92.51, QED 0.92
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3ccc(C(C)(C)C)cc32)cc1
InChIKey: BALZMJDLQGAMAF-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 294.39, ALogP 4.73, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(C)o2)cc1
InChIKey: IICOMBXZPLOYOG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.39, ALogP 3.61, HBA 6, HBD 1, PSA 90, QED 0.77
Compound (SMILES): Cn1cc(Cl)c(-c2nnc(S)n2C2CCCCC2)n1
InChIKey: XGVAWTQKZKKQJJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.82, ALogP 3.13, HBA 6, HBD 1, PSA 48.53, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=S)N2CCOCC2)cc1
InChIKey: BEHWWMNGGJQHGP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.43, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCN1CCOC(=O)C1CC(=O)Nc1cc(Cl)ccc1OC
InChIKey: XLCVDAGVSDYONM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.78, ALogP 1.92, HBA 5, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CCC(=O)O
InChIKey: OAGOBIGTJYTMNV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 423.49, ALogP 5.06, HBA 5, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): CCc1ccc(-c2csc3ncn(CC(=O)N4CCOCC4)c(=O)c23)cc1
InChIKey: OVVADQZWXSWNIX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.47, ALogP 2.55, HBA 6, HBD 0, PSA 64.43, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cccc(O)c1
InChIKey: YRCLDDHQJJGIBZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 515.57, ALogP 3.77, HBA 8, HBD 4, PSA 140.81, QED 0.27
Compound (SMILES): CCc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccccc3OC)c2=O)cc1
InChIKey: VCKFTOPEDNIQPM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.56, ALogP 4.83, HBA 6, HBD 2, PSA 81.59, QED 0.37
Compound (SMILES): CCCn1c(NC(=O)C2COc3ccccc3O2)nc2ccccc21
InChIKey: ROSWZWOLRXBFGA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.38, ALogP 3.22, HBA 5, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(S)nnc2COc2ccccc2)cc1
InChIKey: KHMGQCYNQSFECJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.38, ALogP 3.44, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): CCc1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1
InChIKey: MGBOPNNWOTVTCS-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 329.39, ALogP 1.84, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: KJOWHXQBLPMISM-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 290.39, ALogP 3.08, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1
InChIKey: GQTYNOWZQBFSBG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 373.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)[C@H]3O[C@@H]3OC[C@@](O)(CO)C3O)cc(O)c12
InChIKey: NTDLXWMIWOECHG-HGRYYJRISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 564.5, ALogP -1.49, HBA 14, HBD 8, PSA 228.97, QED 0.16
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(CCc3ccccc3)C(=S)N2Cc2cccnc2)cc1
InChIKey: QLZQDKMKLRKCNQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.59, ALogP 3.66, HBA 5, HBD 1, PSA 74.77, QED 0.48
Compound (SMILES): COc1ccc(/C=C/NC(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: LXOGFDAGOALMHE-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.38, ALogP 3.04, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): COC(=O)c1sc(=S)n(-c2cccc(Cl)c2)c1N
InChIKey: RTDLNYADILOPHA-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 300.79, ALogP 3.29, HBA 6, HBD 1, PSA 57.25, QED 0.68
Compound (SMILES): O=C(O)c1ccc2oc(=O)n(Cc3ccccc3)c2c1
InChIKey: XSPMPECLMUUOPB-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 269.26, ALogP 2.34, HBA 4, HBD 1, PSA 72.44, QED 0.79
Compound (SMILES): CCCN1C(=O)/C(=C\c2nc(O)c3ccccc3n2)c2ccccc21
InChIKey: HAGYZVCWBVVOAS-QINSGFPZSA-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 331.38, ALogP 3.63, HBA 4, HBD 1, PSA 66.32, QED 0.74
Compound (SMILES): CCCc1c(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)cnn1-c1ccccc1
InChIKey: JPXGETFDPUTVGA-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 422.84, ALogP 5.25, HBA 4, HBD 2, PSA 58.95, QED 0.53
Compound (SMILES): CC(C(=O)Nc1ccc(OC(F)(F)F)cc1)N1Cc2ccccc2C1=O
InChIKey: LKPSECWHYNTPBD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.32, ALogP 3.57, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)sc2n1
InChIKey: TXQSWDYTZIPGPV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.47, ALogP 2.13, HBA 7, HBD 1, PSA 79.6, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: BYHZMBFSYXBJLB-VEUZHWNKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.49, ALogP 2.38, HBA 4, HBD 1, PSA 54.34, QED 0.64