lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCCCC1
InChIKey: LSQRRBNPDLKJIM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.31, ALogP 2.33, HBA 3, HBD 0, PSA 41.9, QED 0.83
Compound (SMILES): COc1ccc(C2c3c(ccc4ccccc34)Oc3ncn4nc(-c5ccco5)nc4c32)cc1OC
InChIKey: BRVRWKUUQOQGHO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.49, ALogP 5.84, HBA 8, HBD 0, PSA 83.91, QED 0.32
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccnc1)C(=O)c1csnn1
InChIKey: BADFCTCSAIPVGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.54, ALogP 3.62, HBA 6, HBD 1, PSA 88.08, QED 0.6
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cc(CN3CCOCC3)on2)c(C)c1
InChIKey: CYIAXFBCPNBRRO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.4, ALogP 2.68, HBA 5, HBD 1, PSA 67.6, QED 0.93
Compound (SMILES): C=CCSC1=N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIKey: WUHQPPOOHPMQMH-RVDMUPIBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.45, ALogP 4.41, HBA 4, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): CCCOc1ccc(CNC(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)cc1
InChIKey: RGKAXERIZRZEED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.58, ALogP 4.81, HBA 6, HBD 1, PSA 73.22, QED 0.4
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1
InChIKey: URPHHBQRIATHCA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 4.88, HBA 5, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1
InChIKey: ZKNCCFJHKATCPD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 366.38, ALogP 1.64, HBA 5, HBD 2, PSA 100.1, QED 0.8
Compound (SMILES): Cc1ccc2cc3c(N)c(C(=O)Nc4c(C)nc(O)nc4O)sc3nc2c1
InChIKey: BCYQEHIZTIBVAC-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 381.42, ALogP 3.1, HBA 8, HBD 4, PSA 134.25, QED 0.42
Compound (SMILES): CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1ccccc1
InChIKey: UIWKJSGNZKAPKR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.55, ALogP 3.83, HBA 5, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): Cc1c(-n2c(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: BWBJSKIFZULHLL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 553.67, ALogP 1.92, HBA 10, HBD 0, PSA 116.27, QED 0.26
Compound (SMILES): O=[N+]([O-])/C=C\c1ccc(N2CCOCC2)cc1
InChIKey: ZITKWBFZKRKXQY-WAYWQWQTSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 13618 nM (pChEMBL 4.869999885559082)
Descriptors: MW 234.25, ALogP 1.77, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): CN(C)C(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2
InChIKey: RLHASBMVLBWNCQ-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 332.43, ALogP 3.56, HBA 4, HBD 1, PSA 62.55, QED 0.87
Compound (SMILES): Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: NQLROKMYKZYEDB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.41, ALogP 4.4, HBA 4, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): Cc1ccccc1SCC(=O)NC1CCOC1=O
InChIKey: FTZAWRDHKONPGZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.33, ALogP 1.52, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): COC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: KBGKBYKTUJJNAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.94, ALogP 4.41, HBA 6, HBD 0, PSA 77.43, QED 0.65
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)c1ccccc1
InChIKey: MYOVEBZFTFNEFG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 405.84, ALogP 3.77, HBA 6, HBD 1, PSA 85.09, QED 0.48
Compound (SMILES): COc1cc(CNCCNC(=O)c2nonc2N)ccc1OCc1ccc(Cl)cc1.Cl
InChIKey: SUZQVCGNTHFNMP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.88, ALogP 2.41, HBA 8, HBD 3, PSA 124.53, QED 0.42
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cc2csc(COc3cccc(C)c3)n2)c1
InChIKey: FDSBRJJQOYRKFT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.49, ALogP 4.83, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CC1CN(C(=O)C2CCCC2)C(C)CN1C(=O)C1CCCC1
InChIKey: FUDDKSPYCQVJHU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.45, ALogP 2.81, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C(Nc1ccccn1)Nc1ccccc1Cl
InChIKey: QRAHEWRKNBRVDF-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 = 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): O=C(CCN1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2
InChIKey: RFCWWVHEIDWZTO-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  92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 371.41, ALogP 2.71, HBA 5, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): Cc1nc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc2o1
InChIKey: QHOWQVDCJZOFGN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.32, ALogP 3.19, HBA 5, HBD 2, PSA 85.62, QED 0.77
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)NCc3cccnc3)ccc21
InChIKey: FURBJKLYEAJIJD-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 457.51, ALogP 0.1, HBA 8, HBD 1, PSA 123.37, QED 0.54
Compound (SMILES): CC(C)OC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIKey: FKHQYZGGSQNOKA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.42, ALogP 2.92, HBA 7, HBD 0, PSA 69.9, QED 0.39
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2ccccc2-c2ccccc2C(=O)O)c1
InChIKey: CFIHGFAAWAKLBO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.37, ALogP 4.32, HBA 3, HBD 3, PSA 86.63, QED 0.61
Compound (SMILES): CC(=O)Cc1nsc(Nc2cccc(C)c2)n1
InChIKey: YLFVOBCWPLEZDX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.32, ALogP 2.72, HBA 5, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): CCOC(=O)c1c(C(F)(F)F)nc2ncccn12
InChIKey: ZBJBMDGMSVPMCB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 259.19, ALogP 1.92, HBA 5, HBD 0, PSA 56.49, QED 0.77
Compound (SMILES): NC(=O)CCN1CCN(CCOC2Cc3cc(Cl)ccc3Sc3ccccc32)CC1.O=C(O)CCC(=O)O
InChIKey: LUPCPWDXQYZDDR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.02, ALogP 3.6, HBA 5, HBD 1, PSA 58.8, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(C)c(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c2Cl)cc1
InChIKey: MHACVJAQYRPSHW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.92, ALogP 4.59, HBA 6, HBD 1, PSA 93.93, QED 0.76
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CN(C(=O)OCc3ccccc3)CC=C12
InChIKey: OVLOCCUXDZDXIE-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 436.48, ALogP 3.14, HBA 7, HBD 1, PSA 139.82, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CC(=O)Nc3nc4ccccc4n32)cc1
InChIKey: RUZOSXQLLLPHEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.38, ALogP 2.52, HBA 5, HBD 3, PSA 105.12, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)ccc2OC(F)F)c(OC)c1
InChIKey: BLQWDDRSNPSOLN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.34, ALogP 4.26, HBA 4, HBD 2, PSA 68.82, QED 0.82
Compound (SMILES): COc1cc(CC(=O)OCC(=O)NCC(C)C)cc(OC)c1OC
InChIKey: LEWQHRLPQGVKPA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.39, ALogP 1.57, HBA 6, HBD 1, PSA 83.09, QED 0.69
Compound (SMILES): Brc1cccc(OCCN2CCOCC2)c1.O=C(O)C(=O)O
InChIKey: OJEJYHZDWURZDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.17, ALogP 2.16, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(C[C@H](C(=O)O)N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: AEEWRMSOSOVZGV-QGZVFWFLSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.41, ALogP 2.97, HBA 4, HBD 2, PSA 111.98, QED 0.75
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\NNc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c3ccccc3C2=O)c(C)c1
InChIKey: XLNSFJGVCRREJW-QJOMJCCJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 577.62, ALogP 3.38, HBA 9, HBD 2, PSA 151.19, QED 0.19
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccccc1C(F)(F)F
InChIKey: QAKVSGIGUAAGCN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.37, ALogP 3.62, HBA 5, HBD 2, PSA 83.56, QED 0.66
Compound (SMILES): Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)c2ccccc2)n1
InChIKey: HNAQGKDATQAWMR-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 380.41, ALogP 0.96, HBA 8, HBD 2, PSA 110.73, QED 0.55
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n(CCCCCC(=O)NCc2ccc(C)cc2)c(=O)c2sccc21
InChIKey: ZSMOSLVLYDUIEU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 498.65, ALogP 3.28, HBA 7, HBD 1, PSA 93.41, QED 0.39
Compound (SMILES): COC(=O)/C=C1/SC(NC(=O)c2ccc(F)cc2)=NC1=O
InChIKey: GWCQUUWLRGKEQF-RMKNXTFCSA-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 308.29, ALogP 1.24, HBA 5, HBD 1, PSA 84.83, QED 0.66
Compound (SMILES): COc1ccc(C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(OC)c1
InChIKey: FVPREYGDSYDQED-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.45, ALogP 1.56, HBA 8, HBD 1, PSA 120.36, QED 0.49
Compound (SMILES): c1csc(CCNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIKey: IEQIEKQPSFBCBG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 < 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 375.45, ALogP 4.74, HBA 6, HBD 1, PSA 56.27, QED 0.55
Compound (SMILES): COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\c3c[nH]c4ccccc34)C2=O)c1
InChIKey: VQWOIUNRBXMAHI-OQLLNIDSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.38, ALogP 2.85, HBA 5, HBD 2, PSA 100.73, QED 0.53
Compound (SMILES): CC1CCCCC1NC(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C.O=C(O)C(=O)O
InChIKey: DZXFZYIJTLSVAJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.6, ALogP 3.08, HBA 7, HBD 1, PSA 75.94, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: YSAJVHLTUIRMTL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.48, ALogP 1.96, HBA 6, HBD 1, PSA 109.85, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(CSc2nncn2N)o1
InChIKey: UXJZSMGNMZMHBW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.3, ALogP 1.05, HBA 8, HBD 1, PSA 96.17, QED 0.49
Compound (SMILES): CCOc1cc(C=C(C(=O)OC)C(=O)OC)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: IWVFRBHGXHODKT-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 415.4, ALogP 3.3, HBA 8, HBD 0, PSA 114.2, QED 0.15
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)c(OC)c1
InChIKey: MXFJTWULUGMFQL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.44, ALogP 2.43, HBA 10, HBD 0, PSA 97.59, QED 0.43
Compound (SMILES): CCCOc1ccc(OCCNC2CCCC2)cc1
InChIKey: DMYZPOWDKWCBMC-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 263.38, ALogP 3.39, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC(=O)c1ccc(N=C(S)N(C)C2CCN(C)CC2)cc1
InChIKey: PHHXVLNOLJXXIF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.45, ALogP 2.83, HBA 3, HBD 1, PSA 35.91, QED 0.4
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1
InChIKey: UBJPYOKYPIVFQH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.59, ALogP 2.97, HBA 4, HBD 1, PSA 59.81, QED 0.94
Compound (SMILES): CCC1CCCCN1Cc1c(O)ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc12
InChIKey: LTTJJPZWSGWROU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 481.9, ALogP 6.73, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): Cc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)c(C)n1Cc1ccccc1
InChIKey: RKODTNGYFUEDSI-FEGZGKEQSA-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 490.59, ALogP 3.02, HBA 7, HBD 1, PSA 103.35, QED 0.65
Compound (SMILES): COc1cc(-c2ncc3ccccn23)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: GXIZPFFNDPGFOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.32, ALogP 3.03, HBA 5, HBD 0, PSA 44.99, QED 0.74
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: KJCOAUVZDAEXOK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.34, ALogP 3.92, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)c1
InChIKey: PNTADTZUHJBPPW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.91, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): O=C(CCN1CCOCC1)NNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: XMXXGHSUOZDGPB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.34, ALogP 0.47, HBA 6, HBD 3, PSA 125.84, QED 0.53
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCN2CCCC2=O)c1
InChIKey: NDFBLFMGABSLLA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.55, ALogP 1.8, HBA 6, HBD 1, PSA 113.09, QED 0.42
Compound (SMILES): O=C(CSc1nnc2ccccn12)N1CCc2ccccc21
InChIKey: RQRXWCSIOYZPAT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.38, ALogP 2.41, HBA 5, HBD 0, PSA 50.5, QED 0.7
Compound (SMILES): Cc1cc(-c2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIKey: RPRKTTBEGCMEHF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 285.35, ALogP 4.37, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=C(CCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YDLXQARGPXGAOU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.88, ALogP 2.08, HBA 5, HBD 1, PSA 78.41, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1
InChIKey: JKIAYQSTVJODGX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.49, ALogP 1.86, HBA 5, HBD 2, PSA 104.81, QED 0.72
Compound (SMILES): O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2
InChIKey: MYWIWMRXJSQUAA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.78, ALogP 3.57, HBA 5, HBD 1, PSA 65.38, QED 0.78
Compound (SMILES): N#Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1C#N
InChIKey: SXYLUHXVLAHSNH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.38, ALogP 4.34, HBA 5, HBD 0, PSA 78.29, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc2n(n1)C(c1ccccc1Cl)C(C(N)=O)=C(C)N2
InChIKey: JZACWQQHADPNHC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.85, ALogP 3.38, HBA 6, HBD 2, PSA 95.06, QED 0.71
Compound (SMILES): CC(C)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: WTVYPWZYTWYOCC-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 489.4, ALogP 4.1, HBA 5, HBD 2, PSA 101.19, QED 0.5
Compound (SMILES): O=C(NNC(=O)C1[C@H]2CCCC[C@@H]12)c1ccc(=O)oc1
InChIKey: VYWLDBZAVCHREI-DHHPTOIESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.29, ALogP 0.84, HBA 4, HBD 2, PSA 88.41, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCCCC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: GQYNQHXEXRNBOH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.89, ALogP 2.26, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): CC(=O)NCC(=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: WVGZHHUXTMLFKH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.52, ALogP 2.9, HBA 4, HBD 2, PSA 91.65, QED 0.73
Compound (SMILES): Brc1ccccc1OCCCn1cnc2ccccc21
InChIKey: RGWSIEYSALUDMG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.21, ALogP 4.27, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): O=C(OCc1nnc(-c2ccccc2)o1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: WNLWEUWNALYSQG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.73, ALogP 3.66, HBA 7, HBD 0, PSA 108.36, QED 0.39
Compound (SMILES): O=C(N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: MKMKJRYAVRPJHY-AQTBWJFISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 426.39, ALogP 2.13, HBA 7, HBD 1, PSA 144.92, QED 0.42
Compound (SMILES): COc1ccc(Cn2ccnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: ARSZRBOJGVPDNV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.89, ALogP 5.34, HBA 5, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): Cc1cccc(-c2nc(Cn3c(SCc4cccc(C(F)(F)F)c4)nc4ccncc43)c(C)o2)c1
InChIKey: ZJIBWKZURHWSHP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.54, ALogP 7.06, HBA 6, HBD 0, PSA 56.74, QED 0.24
Compound (SMILES): COc1cc(NC(=O)CSc2nnc(C)s2)cc(OC)c1OC
InChIKey: KLZYYAUCHQIJQC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.44, ALogP 2.6, HBA 8, HBD 1, PSA 82.57, QED 0.76
Compound (SMILES): C=CCc1cccc2cc(C(=O)N3CCN(C(=O)OCC)CC3)c(=O)oc12
InChIKey: CZEAVIWYXFZWAF-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 370.41, ALogP 2.44, HBA 5, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): Cc1nnc2ccc(-c3cccc(NC(=O)c4ccco4)c3)nn12
InChIKey: WTUXVGZLJUJSSO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.32, ALogP 2.95, HBA 6, HBD 1, PSA 85.32, QED 0.63
Compound (SMILES): Cc1ccc2cc(C=C(C#N)C#N)c(Cl)nc2c1
InChIKey: XPIFPPZUGUVUFL-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 253.69, ALogP 3.63, HBA 3, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: GBUWYSPPFFQTAY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.51, ALogP 1.11, HBA 7, HBD 1, PSA 110.48, QED 0.59
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cnn(CC)c3C)CC2CCO)cc1
InChIKey: WKMKKECVIGGMJO-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 386.54, ALogP 2.68, HBA 6, HBD 1, PSA 53.76, QED 0.72
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: JPZMGPQYYAFHPM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.07, ALogP 5.92, HBA 5, HBD 0, PSA 50.48, QED 0.34
Compound (SMILES): CCC(c1nc2ccccc2c(=O)n1-c1cccnc1)N1C(=O)c2ccccc2C1=O
InChIKey: FQAHDGRESNMTFF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.43, ALogP 3.53, HBA 6, HBD 0, PSA 85.16, QED 0.48
Compound (SMILES): C=CCOc1ccccc1CN1CCCN(C)CC1
InChIKey: ZEJNVFYOUQQBTC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 260.38, ALogP 2.39, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): COc1cc(C(=O)Nc2ccc(OCC(=O)O)cc2)cc(OC)c1OC
InChIKey: FALQYEIDTDYXKC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.35, ALogP 2.43, HBA 6, HBD 2, PSA 103.32, QED 0.74
Compound (SMILES): O=c1oc(-c2ccco2)nc2sc3c(c12)CCCC3
InChIKey: KMQQFEKETJAEDE-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 273.31, ALogP 3.39, HBA 5, HBD 0, PSA 56.24, QED 0.68
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCc4ccco4)n3CC)cs2)cc1
InChIKey: BKMZFAXGFMQQTG-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 498.63, ALogP 4.49, HBA 10, HBD 2, PSA 107.1, QED 0.28
Compound (SMILES): COc1ccc(CCN=C(N)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: DRNPIMYAKQRAGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP 2.68, HBA 4, HBD 2, PSA 93.78, QED 0.51
Compound (SMILES): CN(C)C(=O)C1C2N=C(S)N(c3ccc(Cl)cc3)C1(C)Oc1ccc(Cl)cc12
InChIKey: PINDIICJUTUIRU-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 436.36, ALogP 4.65, HBA 4, HBD 1, PSA 45.14, QED 0.7
Compound (SMILES): Cc1cc(C)nc(N2CCC(CNC(=O)CCc3ccccc3)CC2)n1
InChIKey: CQJGWHPBQJCLIT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.48, ALogP 3.06, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: SPDAVRRYWNJMGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.55, ALogP 3.65, HBA 6, HBD 1, PSA 87.79, QED 0.44
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(CCc3ccccc3)c(=O)c3c(C)c(C)sc32)c1
InChIKey: AJXGSRGPEBTAQT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.56, ALogP 4.75, HBA 5, HBD 0, PSA 44, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC(=O)N2CCCC2)cc1
InChIKey: CIIUSKHECPKUNO-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 295.34, ALogP 3.51, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): FC(F)(F)c1nnc2ccc(NCn3nnc4ccccc43)nn12
InChIKey: UGTWCHZZXZJXIF-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 334.27, ALogP 1.96, HBA 8, HBD 1, PSA 85.82, QED 0.62
Compound (SMILES): O=C(c1cccs1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NBVVNZLNBWSLDL-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 330.5, ALogP 3.47, HBA 3, HBD 0, PSA 23.55, QED 0.83