lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Br)cc1
InChIKey: RCXZTYORGXAGQA-KAMYIIQDSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.22, ALogP 3.94, HBA 4, HBD 0, PSA 49.4, QED 0.78
Compound (SMILES): CC(C)=C1C2CCC1C1C(=O)N(c3nc(-c4ccc(F)cc4)c(C)s3)C(=O)C21
InChIKey: MXZBUTLPJRKJDV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 4.74, HBA 4, HBD 0, PSA 50.27, QED 0.54
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1
InChIKey: VLYUWAUOVFWWAM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.4, ALogP 3.21, HBA 4, HBD 2, PSA 85.33, QED 0.91
Compound (SMILES): O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)ccc21
InChIKey: FQARDFZKKUJJKS-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 486.61, ALogP 2.62, HBA 5, HBD 1, PSA 72.96, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2cn3cccnc3n2)cc1
InChIKey: PQHCYMIRDUSTQF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.34, ALogP 2.01, HBA 5, HBD 0, PSA 64.33, QED 0.74
Compound (SMILES): Cl.O.O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: CRQWNHBLUKLXLV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.61, ALogP 4.83, HBA 4, HBD 0, PSA 43.86, QED 0.23
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: ZTJUMTNLVPKZIB-KHPPLWFESA-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 324.34, ALogP 2.2, HBA 3, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CCOC(=O)c1sc(N=CNc2nc(C)c(C(=O)OCC)s2)nc1C
InChIKey: SXGHECLQCAYASV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.47, ALogP 3.34, HBA 9, HBD 1, PSA 102.77, QED 0.44
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIKey: PAPVBWMLCBGBMD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.76, ALogP 2.09, HBA 5, HBD 1, PSA 91.57, QED 0.51
Compound (SMILES): CCn1ccnc1CN(C)Cc1c[nH]nc1-c1ccc(F)cc1F
InChIKey: RPOAJMIQGUOEPW-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 11007 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.37, ALogP 3.2, HBA 4, HBD 1, PSA 49.74, QED 0.75
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccccc3)nc2c1)c1cccs1
InChIKey: OBDKNBSAUSIHDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.39, ALogP 4.54, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)N2CCCCC2)CC1
InChIKey: WZBLZIJGNBJHHN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.35, ALogP 1.64, HBA 3, HBD 0, PSA 57, QED 0.79
Compound (SMILES): COCCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12
InChIKey: FTMPPSOVXWGGEI-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 360.46, ALogP 2.92, HBA 7, HBD 1, PSA 77, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NN=C1c2ccccc2-c2ccccc21
InChIKey: KKBIVJKGBMBCBN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.26, ALogP 4.92, HBA 3, HBD 1, PSA 50.69, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: AUFGNLWLQGSDHT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.4, ALogP 4.02, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): CC(C)c1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: DIHAIQMNURSQGG-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 328.44, ALogP 4.44, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): Cc1cc(-c2ccccc2)c(C#N)c(N)n1
InChIKey: BMDZIMCUFNDKQQ-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 209.25, ALogP 2.51, HBA 3, HBD 1, PSA 62.7, QED 0.78
Compound (SMILES): O=C(NCc1ccco1)C1OCCc2ccccc21
InChIKey: OKDWZNYNVFPWHN-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 257.29, ALogP 2.21, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): CC(=O)c1cccc(NC(=O)CC2CCCC2)c1
InChIKey: RTSTUOZFGVKNOB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.32, ALogP 3.41, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Br.CC1CCCC(C)N1Cc1cn2ccccc2n1
InChIKey: NEOVXUWXCRKXJY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.35, ALogP 3.1, HBA 3, HBD 0, PSA 20.54, QED 0.81
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2cccc2C(=O)c2ccccc2C)cc1OCC
InChIKey: WUFDCQIQVFKDCI-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 434.54, ALogP 4.18, HBA 5, HBD 1, PSA 69.56, QED 0.46
Compound (SMILES): COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1
InChIKey: MUPBTELOTRVYLW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 446.47, ALogP 5.83, HBA 7, HBD 0, PSA 74.68, QED 0.34
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)N1CCc2ccccc2C1
InChIKey: DAQMOLREIBCKGF-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 378.38, ALogP 1.41, HBA 5, HBD 0, PSA 83.99, QED 0.59
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIKey: INVYQKCATNRMMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 543.39, ALogP 4.43, HBA 5, HBD 3, PSA 127.36, QED 0.24
Compound (SMILES): O=C1NC(=O)C(=C2CCCCCC2)S1
InChIKey: NOFNRBSDKVIKFE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 211.29, ALogP 2.58, HBA 3, HBD 1, PSA 46.17, QED 0.49
Compound (SMILES): O=c1c2ccccc2nc2n1C1(CCCCC1)Cc1ccccc1-2
InChIKey: QOMLWUGYYCHMTJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.4, ALogP 4.28, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): CC(=O)NC1C(c2nc3ccccc3s2)=C(c2ccccc2)C(=O)N1c1ccc(C)cc1
InChIKey: IQXOXBKWFOMBQW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.54, ALogP 5.02, HBA 4, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccccc2)c1
InChIKey: ZOBRSWRGGHKSBA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.38, ALogP 2.2, HBA 5, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): COc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccc(C)cc3)n2)cc1
InChIKey: UCVZLNNJKDOOBO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 438.57, ALogP 5.05, HBA 7, HBD 0, PSA 69.15, QED 0.2
Compound (SMILES): COc1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: QFEWTZBNFSWNKE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.56, ALogP 3.05, HBA 5, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): CCOC(=O)NC(Nc1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: DPWASWSRPZTGSO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.25, ALogP 3.67, HBA 4, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): CCN(C(=O)CCS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIKey: PVTFPSAGYNQKKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.32, ALogP 3.39, HBA 5, HBD 0, PSA 72.91, QED 0.69
Compound (SMILES): CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCCC3)c21
InChIKey: HEFAIBHFXYDYNJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.33, ALogP 2.92, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): CCSc1nsc(NC(=O)Nc2ccc(F)cc2F)n1
InChIKey: KEKOKLAURFTAEA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.57, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): OC(COCc1ccccc1)CN1CCN(c2ccccc2)CC1
InChIKey: NHBVVFWBZKXRFM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.44, ALogP 2.39, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: UHNZPEFROLWKPS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92463 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.36, ALogP 2.25, HBA 4, HBD 0, PSA 45.92, QED 0.87
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN(C)C)c12.O=C(O)C(=O)O
InChIKey: DNYPDOLWYVIBHD-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 290.36, ALogP 2.43, HBA 5, HBD 1, PSA 54.7, QED 0.88
Compound (SMILES): Cc1ccc(-n2cc(C(=O)c3ccc(F)cc3)nn2)cc1Cl
InChIKey: UYQVVTZPGDDAKK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.74, ALogP 3.6, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): CCCNC(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: GGQDNTIXOXBGCR-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 260.29, ALogP 1.71, HBA 4, HBD 3, PSA 82.45, QED 0.78
Compound (SMILES): COCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: IZNYDJXDXNIWOJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.49, ALogP 0.42, HBA 10, HBD 0, PSA 86.76, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCCC1
InChIKey: RERIJPPESJNIGQ-MDZDMXLPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 341.44, ALogP 3.41, HBA 4, HBD 2, PSA 57.51, QED 0.66
Compound (SMILES): Cc1nnc(NC(=O)CSc2ccc(-c3cccnc3)nn2)s1
InChIKey: LASZGVMIMKQDIM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.43, ALogP 2.43, HBA 8, HBD 1, PSA 93.55, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)C2CCN(c3ncccn3)CC2)c1
InChIKey: QEVSUEUHJWCJQT-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 342.4, ALogP 2.35, HBA 6, HBD 1, PSA 76.58, QED 0.9
Compound (SMILES): Nc1nc(CSCc2ccccc2)nc(N2CCOCC2)n1
InChIKey: HVBCGALXCDNBPH-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 317.42, ALogP 1.72, HBA 7, HBD 1, PSA 77.16, QED 0.9
Compound (SMILES): CCOc1ccc(N2CC(=O)N=C2Nc2nc(C)cc(C)n2)cc1
InChIKey: CWKOYIWFOHIODB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.37, ALogP 2.31, HBA 6, HBD 1, PSA 79.71, QED 0.93
Compound (SMILES): Cc1nc(Nc2nc(O)cc(-c3ccccc3)n2)nc2ccccc12
InChIKey: VCZKMOAQDFHXKR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 3.84, HBA 6, HBD 2, PSA 83.82, QED 0.59
Compound (SMILES): CNC(=O)CC(=O)Nc1ccccc1C(=O)O
InChIKey: OMORLYAJHATCSP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 236.23, ALogP 0.46, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CC(C)CC(c1nnnn1Cc1ccco1)N1CCN(C2CCCC2)CC1.Cl
InChIKey: VXVGFZHZHXOMTF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.52, ALogP 2.96, HBA 7, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1
InChIKey: PSBGZWFDRJNMOX-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.31, ALogP 3.48, HBA 4, HBD 0, PSA 76.59, QED 0.64
Compound (SMILES): COc1cc2c(cc1C=O)OC(C)C2
InChIKey: WGJIDYXHUPHEFP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 192.21, ALogP 1.83, HBA 3, HBD 0, PSA 35.53, QED 0.67
Compound (SMILES): COc1cccc(OCC(O)CN2CCC(Cc3ccccc3)CC2)c1.Cl
InChIKey: GQXWYVZAAWIDJY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.48, ALogP 3.39, HBA 4, HBD 1, PSA 41.93, QED 0.79
Compound (SMILES): CCN(CC)CCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21.Cl
InChIKey: IDXRXONNZUTTMW-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 382.51, ALogP 4.01, HBA 6, HBD 1, PSA 51.55, QED 0.57
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2cccc(C(F)(F)F)c2)s1
InChIKey: AAMKTOXFXJBWPT-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 493.54, ALogP 4.11, HBA 9, HBD 1, PSA 90.52, QED 0.39
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIKey: JCIJVASDCBGDOI-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 302.37, ALogP 3.64, HBA 3, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)c3ccccc3C)c3nc4ccccc4nc23)cc1
InChIKey: YUCGVDSBXHPUAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 471.54, ALogP 4, HBA 7, HBD 2, PSA 119.97, QED 0.41
Compound (SMILES): O=C(Oc1ccc(Cl)c2cccnc12)C12CC3CC(CC(C3)C1)C2
InChIKey: GKRZRMZQRVLTJX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.84, ALogP 5.01, HBA 3, HBD 0, PSA 39.19, QED 0.57
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccccc1)N2)c1ccco1
InChIKey: ADNZEQOQYMAIQJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.42, ALogP 4.41, HBA 6, HBD 2, PSA 84.98, QED 0.53
Compound (SMILES): COc1cccc(N2CCN(CC(=O)NCc3ccccc3)CC2)c1
InChIKey: VMAQFPQYDTVTKN-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 339.44, ALogP 2.13, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): C=CCN1C=CC(=C/C=C(/C#N)C(=O)OCC)C=C1
InChIKey: YBLJJUJKZAXDPG-NSIKDUERSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 256.3, ALogP 2.45, HBA 4, HBD 0, PSA 53.33, QED 0.33
Compound (SMILES): COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1OC
InChIKey: IBLZRNICNFSBIZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 482.56, ALogP 3.64, HBA 9, HBD 1, PSA 106.78, QED 0.46
Compound (SMILES): CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC)cnc21
InChIKey: KSIOSGQXBPYASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.41, ALogP 3.5, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): CCCCN=C(S)NNC(=O)c1sccc1C
InChIKey: BEUOYGRJJNAAPB-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 271.41, ALogP 2.38, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CCC(Sc1nncn1C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIKey: JTBYBWFOZUAKKR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.91, ALogP 3.5, HBA 8, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cn1
InChIKey: FPJDRSWEWPVOEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.46, ALogP 3.17, HBA 5, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C)c1ccccc1
InChIKey: ACOQDERHDUSFQE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.46, ALogP 5.45, HBA 5, HBD 0, PSA 65.74, QED 0.31
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc2c(c1)OCO2
InChIKey: GBISTPWCQUDRLG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.41, ALogP 2.27, HBA 6, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): Cl.N=c1n(CCO)c2ccccc2n1Cc1ccccc1Cl
InChIKey: HJKOPOZIRCIDTO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.78, ALogP 2.62, HBA 4, HBD 2, PSA 53.94, QED 0.76
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)C1c1ccco1
InChIKey: QNXXEZXOPRSURT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.34, ALogP 5.49, HBA 6, HBD 1, PSA 83.1, QED 0.59
Compound (SMILES): CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCc3cccnc3)o2)cc1
InChIKey: NLJAWFLLLXYANI-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 435.51, ALogP 4.58, HBA 7, HBD 1, PSA 94.32, QED 0.43
Compound (SMILES): CCCCN(CC(O)COc1cccc(C)c1)CC(O)COc1cccc(C)c1
InChIKey: LGFPCLMEHARZNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.55, ALogP 3.59, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1
InChIKey: ICDCQPCOQOOGEQ-GHRIWEEISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.44
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1)NC1CCCCC1
InChIKey: WSVGLRBNXBJKLR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.44, ALogP 2.63, HBA 7, HBD 2, PSA 114.94, QED 0.66
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccccc3s2)cc1
InChIKey: ZLYYLYIZXHSKBL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.34, ALogP 3.94, HBA 3, HBD 0, PSA 26.3, QED 0.7
Compound (SMILES): CC(Oc1ccc(Cl)cc1)c1cc[nH]n1
InChIKey: MCGSHZMQQLYAGB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 222.68, ALogP 3.2, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): COC(=O)C1(CO)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: VBDUPDGNEHPENO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.43, ALogP 1.1, HBA 7, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C1CNC(=O)/C1=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IWXDFRSDUCVTJS-MNDPQUGUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.44, ALogP 1.98, HBA 4, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CC(c1ccccc1)N1C(=O)NC(NC(=O)c2cccnc2)(C(F)(F)F)C1=O
InChIKey: LKKMLLVOUOZMBY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.34, ALogP 2.38, HBA 4, HBD 2, PSA 91.4, QED 0.78
Compound (SMILES): Oc1csc(Cc2nc(-c3ccc4ccccc4c3)cs2)n1
InChIKey: QNOLKOJERUTKGY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.43, ALogP 4.72, HBA 5, HBD 1, PSA 46.01, QED 0.59
Compound (SMILES): Cc1c(NC(=O)c2ccco2)cccc1-c1nc2cccnc2s1
InChIKey: ZAAGVDGQCYWXBF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(C)cc2)csc1C
InChIKey: QESSUXRKIAMOIU-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 289.36, ALogP 3.4, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCc1ccccc1
InChIKey: BDWXGEIHUXSMQS-CXUHLZMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.36, ALogP 2.21, HBA 4, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CSc1c(C#N)sc(=S)n1-c1ccc(C)cc1
InChIKey: RVFKDYKAHKQQBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.43, ALogP 4.17, HBA 5, HBD 0, PSA 28.72, QED 0.61
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)cc1
InChIKey: WDDHOAMFZRMENP-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 470.6, ALogP 5.2, HBA 7, HBD 1, PSA 103.14, QED 0.66
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)N1CCCCC1
InChIKey: WFWNEUHFWIIRIP-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 289.23, ALogP 4.18, HBA 1, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1OC
InChIKey: DIXYEHIPLZUJIV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.44, ALogP 4.27, HBA 5, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: JORAVQJWLLPLMB-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 323.37, ALogP 2.51, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): COc1ccc(C(=O)c2ccc(N3CCN(C4CC(=O)NC4=O)CC3)cc2)cc1F
InChIKey: IFUWVVUXWOFVQM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.43, ALogP 1.6, HBA 6, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): COCCNC(=O)CCCCCN1C(=O)CCC1=O
InChIKey: TZSSPGHYJZMBAL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.33, ALogP 0.46, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): O=C(CCl)Nc1cccc(CP(=O)(c2ccccc2)c2ccccc2)c1
InChIKey: HVEVFOOEBJVQQV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.82, ALogP 4.38, HBA 2, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): CCOc1ccc2nc(SCC(=O)NC(=O)C(C)C)sc2c1
InChIKey: QJSFSGAMPCEHMR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.45, ALogP 3.09, HBA 6, HBD 1, PSA 68.29, QED 0.82