lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)CS1
InChIKey: WOIRLRMNXMMSBX-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 497.67, ALogP 5.02, HBA 8, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc3ccccc3c2)c1C(N)=O
InChIKey: GQOVZUDFQBBMGB-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 444.51, ALogP 4.88, HBA 5, HBD 2, PSA 90.65, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1
InChIKey: XNQAYXYTDYXNEZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.73, ALogP 3.67, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(OC1CCOC1=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: GJNIREVXRPQSMW-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.44, ALogP 1.91, HBA 6, HBD 0, PSA 89.98, QED 0.73
Compound (SMILES): CCCCN=C(S)NNc1c(Cl)cc(Cl)cc1Cl
InChIKey: ZNXWAZUVHCSKMI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.68, ALogP 4.65, HBA 2, HBD 3, PSA 36.42, QED 0.24
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2
InChIKey: KVTWMYWRYGBQQW-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 314.84, ALogP 4.78, HBA 3, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): CCCCCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: YVAPXGXJNJNEEP-FOCLMDBBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.44, ALogP 5.79, HBA 2, HBD 0, PSA 17.82, QED 0.51
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCCC(C)C3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: LGJJVLUHDCQSAL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.51, ALogP 3.76, HBA 6, HBD 0, PSA 69.36, QED 0.5
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cn2ccsc2n1
InChIKey: BWEYTZJCQCZCEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.53, ALogP 3.21, HBA 8, HBD 1, PSA 77.33, QED 0.59
Compound (SMILES): CCN(CCCNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)c1cccc(C)c1
InChIKey: LWQDRHMZLBABQE-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 422.53, ALogP 2.81, HBA 5, HBD 2, PSA 87.2, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3cc4c(cc32)OCO4)cc1F
InChIKey: RHTSULCJRWPMAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 529.48, ALogP 3.08, HBA 10, HBD 1, PSA 130.48, QED 0.36
Compound (SMILES): C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: OTWNHTGTCBAVGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.3, ALogP 3.77, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C=CCN(c1ccc(C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O
InChIKey: GWQXGEPCKOFGSW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 358.46, ALogP 2.61, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3)c(=O)n1CC(=O)N1CCCC1)n2C
InChIKey: QGSOSKBNRFXANO-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 416.48, ALogP 2.57, HBA 6, HBD 0, PSA 69.24, QED 0.52
Compound (SMILES): COc1ccc(-c2[nH]c(N3CCOCC3)nc3nnc(N)c2-3)cc1
InChIKey: PIEOTSZAHNFSBP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.36, ALogP 1.4, HBA 7, HBD 2, PSA 102.18, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1
InChIKey: QYVBXJYYFWBNAH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.46, ALogP 0.49, HBA 5, HBD 0, PSA 83.99, QED 0.78
Compound (SMILES): O=C(NCCNC[C@@H](O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-CQSZACIVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N(C)CC(=O)Nc1cccc(F)c1
InChIKey: NDASUQFUBPAGMS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 447.53, ALogP 3.02, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
InChIKey: GARBLMXFSNEPTJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.27, ALogP 3.72, HBA 3, HBD 0, PSA 43.35, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)c(Nc3ccccc3C)n2c1
InChIKey: RUKTTYRDMIRNMF-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 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(N(C)C)nc3ccccc23)CC1.Cl
InChIKey: DRCKOFHFVVREJB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.43, ALogP 1.49, HBA 5, HBD 1, PSA 51.71, QED 0.92
Compound (SMILES): Cc1cc2cc(CNC(=O)Nc3ccccc3)ccc2n1C
InChIKey: PYWSAZSJJTYYLH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.37, ALogP 3.81, HBA 2, HBD 2, PSA 46.06, QED 0.76
Compound (SMILES): c1ccc(COC2CCCN(Cc3nc(-c4cnccn4)no3)C2)nc1
InChIKey: KBGPYGNAHGQBHL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 352.4, ALogP 2.1, HBA 8, HBD 0, PSA 90.06, QED 0.67
Compound (SMILES): COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)c(C)nc32)cc1
InChIKey: IHQHELNRDABFLX-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.49, ALogP 4.3, HBA 8, HBD 0, PSA 87.97, QED 0.39
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccc(C(C)C)cc1
InChIKey: HLCCTZOLERHCIB-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 453.56, ALogP 4.2, HBA 5, HBD 0, PSA 83.72, QED 0.56
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4cc(C)sc4n3)c2)cc1
InChIKey: QGFPRWQJOQKXEO-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 463.52, ALogP 3.75, HBA 8, HBD 1, PSA 99, QED 0.42
Compound (SMILES): CC(C)CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: MXMQGOVISCLRBZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.37, ALogP 4.21, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCNC(=O)c1cc(-c2ccc(OC)cc2)n(CCCOC)c1C
InChIKey: JSRDOPXCIJOFRQ-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 344.46, ALogP 3.65, HBA 4, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): O=C1/C(=C\c2cccnc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: SPNNEPQLTTUSOV-IZZDOVSWSA-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 340.45, ALogP 1.47, HBA 6, HBD 0, PSA 67.34, QED 0.6
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCCn1cccn1
InChIKey: JCQOIIQDPIJLDQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.43, ALogP 0.92, HBA 5, HBD 2, PSA 79.26, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1
InChIKey: NHKSPHJNVYFWPS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.6, ALogP 5.53, HBA 6, HBD 1, PSA 73.22, QED 0.27
Compound (SMILES): N[C@H](COP(=O)(O)O)C(=O)O
InChIKey: BZQFBWGGLXLEPQ-UWTATZPHSA-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 185.07, ALogP -1.49, HBA 4, HBD 4, PSA 130.08, QED 0.39
Compound (SMILES): Cc1nnc(N2CCCC(C(=O)Nc3cc(F)ccc3F)C2)c2nn(-c3ccccc3)c(C)c12
InChIKey: HOPNSXHEAQCPEH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.5, ALogP 4.57, HBA 6, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1
InChIKey: DXMQPIMABWKNTQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.49, ALogP 6.12, HBA 4, HBD 1, PSA 68.54, QED 0.36
Compound (SMILES): c1ccc2c3nc[nH]c(N4CCCCC4)c-3nc2c1
InChIKey: KQINGSCZJGZKKX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 252.32, ALogP 3.05, HBA 3, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C(C[N+]1(CC#Cc2ccccc2)CCCCC1)c1ccccc1.[Br-]
InChIKey: XAZJOAUHSQDACE-UHFFFAOYSA-M
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 318.44, ALogP 3.92, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): CNC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIKey: PUDCBEOAAFGPSN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.4, ALogP 1.3, HBA 5, HBD 2, PSA 83.96, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(C(C)=O)c(C)n2CCC(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: OQFUYCICCLAOEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.93, ALogP 5.67, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(C=O)c3ccccc32)cc1
InChIKey: OIPHRFQIBIQGJF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.35, ALogP 3, HBA 4, HBD 0, PSA 56.14, QED 0.7
Compound (SMILES): COCCCNC(=O)C12CCC(C)(C(=O)C1)C2(C)C
InChIKey: FCTAZZZFELIZOH-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 267.37, ALogP 1.92, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)NC1CCS(=O)(=O)C1
InChIKey: UTZNNQFNPUTNIX-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.34, ALogP 1, HBA 4, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(C)on1
InChIKey: ZZXBNYCHSMBIGP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.49, ALogP 3.52, HBA 8, HBD 1, PSA 95.07, QED 0.58
Compound (SMILES): Cc1cccc(NC(=S)N2CCCCC2)c1
InChIKey: DFNRVNDJBYIVCS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.37, ALogP 3.18, HBA 1, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(Cl)cn1
InChIKey: NAMGTHCEOISQNQ-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 471.92, ALogP 3.28, HBA 6, HBD 1, PSA 105.67, QED 0.55
Compound (SMILES): Clc1cccc(N2CCN(c3nc4ccccc4c4nc(-c5ccccc5)nn34)CC2)c1
InChIKey: SFHGCWCLVLRKHD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 440.94, ALogP 4.92, HBA 6, HBD 0, PSA 49.56, QED 0.4
Compound (SMILES): COC(=O)c1sc(S(=O)(=O)N2CCCCC2)c(C(=O)OC)c1C
InChIKey: FCRPXYIROLAYOA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 1.8, HBA 7, HBD 0, PSA 89.98, QED 0.76
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: GWSNXLDLNOSAOK-VOTSOKGWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.36, ALogP 1.31, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): CCn1c(O)c(C2=NCCCC2)c2ccccc21
InChIKey: OYIKBEGJVACNMN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.32, ALogP 3.34, HBA 3, HBD 1, PSA 37.52, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2nnc(CC(C)(C)C)s2)cc(OC)c1OC
InChIKey: ROSVCDGXOHSIEE-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.49, ALogP 3.8, HBA 7, HBD 1, PSA 82.57, QED 0.72
Compound (SMILES): O=C(COc1nncc2ccccc12)Nc1ccc(Br)cc1F
InChIKey: YWXUPSKTHIDAIU-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 376.19, ALogP 3.55, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): COC(=O)CCCc1nc2ccccc2s1
InChIKey: PETPIBQKDRRSJT-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 235.31, ALogP 2.79, HBA 4, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(C)cc2)n1
InChIKey: KGJOEFLJJDLLOW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.42, ALogP 2.24, HBA 8, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): C=CCN1CCN(C(CCC)c2nnnn2Cc2ccco2)CC1
InChIKey: SJUQYWQGOGBRMV-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 330.44, ALogP 1.96, HBA 7, HBD 0, PSA 63.22, QED 0.69
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCOCC3)c3nnnn3c2c1
InChIKey: XZPRJJWKXONVBX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.49, ALogP 1.81, HBA 11, HBD 0, PSA 108.38, QED 0.46
Compound (SMILES): CCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1
InChIKey: VEPGZIDRICBAHA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.97, ALogP 5, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)on2)CC1
InChIKey: OMYCLWHCEVXEBC-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 442.31, ALogP 4.08, HBA 5, HBD 0, PSA 58.81, QED 0.61
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)C[S+]([O-])C3)cc1
InChIKey: XZQXBUQSWPGJPN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.87, ALogP 3.69, HBA 5, HBD 1, PSA 79.21, QED 0.65
Compound (SMILES): CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3ccccc3)nc2c1
InChIKey: YLGZIYIYMFKLCQ-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 418.54, ALogP 3.37, HBA 5, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): O=C(CNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1
InChIKey: SHTCRVFTCYKXRX-JCMHNJIXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.36, ALogP 4.08, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): CC1CCC(C(=O)NNC(=O)c2cc(-c3ccco3)[nH]n2)CC1
InChIKey: DYDRMWHLIKTNAW-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 316.36, ALogP 2.26, HBA 4, HBD 3, PSA 100.02, QED 0.76
Compound (SMILES): O=S(=O)(NCCSc1nc2ccccc2o1)c1ccccc1
InChIKey: GTYXRBCWTYPUKD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.42, ALogP 2.9, HBA 5, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccncc2)cc1
InChIKey: JHMXIVDBXLGSMO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 506.63, ALogP 3.79, HBA 7, HBD 3, PSA 144.3, QED 0.42
Compound (SMILES): O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCC1CCCO1
InChIKey: TYBSYKGYLRCSJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.43, ALogP 1.22, HBA 6, HBD 2, PSA 93.19, QED 0.73
Compound (SMILES): CC1CCc2c(sc(NC(=O)COc3ccccc3)c2C(=O)Nc2ccccc2Cl)C1
InChIKey: MJADFQGMUJSAQK-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.98, ALogP 5.8, HBA 4, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1Cl
InChIKey: SNQIEHKZWYBYOH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.88, ALogP 4.33, HBA 6, HBD 1, PSA 68.45, QED 0.69
Compound (SMILES): COc1cc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)ccc1OC(C)=O
InChIKey: JJLYRAOLAQFCPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.39, ALogP 4.18, HBA 8, HBD 1, PSA 116.69, QED 0.37
Compound (SMILES): CCCCc1nc(SCCOC)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: AQAXLBKJHOGQJM-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 338.43, ALogP 1.11, HBA 8, HBD 0, PSA 79.01, QED 0.43
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JOTMDTRSTIPOGK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.48, ALogP 2.06, HBA 5, HBD 2, PSA 121.65, QED 0.51
Compound (SMILES): O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)N1CCCC1
InChIKey: KCFDEHUJFJKLQS-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.44, ALogP 2.08, HBA 6, HBD 0, PSA 60.13, QED 0.66
Compound (SMILES): CC1CC(C)CN(CCCNC(=O)COc2cc(=O)n(C)c3ccccc23)C1
InChIKey: SSOWUTBUSRREHD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.51, ALogP 2.4, HBA 5, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): O=C(CSc1nc2ccccc2n1CC(=O)N1CCOCC1)N1CCCC1
InChIKey: HCGUVYNFMYZAJB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.49, ALogP 1.61, HBA 6, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CSc3nc(N)cc(N)n3)C(c3ccco3)C2)cc1
InChIKey: UPKMWUIJOYVDIR-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 408.49, ALogP 3.01, HBA 8, HBD 2, PSA 123.63, QED 0.49
Compound (SMILES): O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIKey: XYCIDVUPLUOOFC-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 397.44, ALogP 2.82, HBA 5, HBD 3, PSA 116.61, QED 0.51
Compound (SMILES): Cc1c(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cnn1C
InChIKey: KOQJASGCDYDXOV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 347.89, ALogP 3.2, HBA 4, HBD 1, PSA 41.29, QED 0.9
Compound (SMILES): COc1ccc(N2CCN(C(=O)COc3ncnc4ccccc34)CC2)cc1
InChIKey: WAWQDHPNJPBZIM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.43, ALogP 2.37, HBA 6, HBD 0, PSA 67.79, QED 0.68
Compound (SMILES): COCCOC(=O)/C(=C/c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O
InChIKey: WLKUOYJZJXWKJH-XMHGGMMESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.39, ALogP 3.07, HBA 6, HBD 0, PSA 78.9, QED 0.18
Compound (SMILES): COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)cc1OC
InChIKey: XSXFFYPVOSDOGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.6, ALogP 3.2, HBA 7, HBD 1, PSA 97.83, QED 0.33
Compound (SMILES): C=CCNC1=N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIKey: HTFDUDVSQDRDFH-NRFANRHFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.37, ALogP 4.58, HBA 5, HBD 1, PSA 53.93, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)cc(OC)c1OC
InChIKey: WYLRLBSGMORORD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.47, ALogP 5.84, HBA 6, HBD 1, PSA 74.61, QED 0.35
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2cccnc2OCC)cc1OCC
InChIKey: RZLBMCPOZIHJNQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 416.47, ALogP 2.79, HBA 7, HBD 1, PSA 95.98, QED 0.53
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YPTICDZGVIHGDG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.3, ALogP 2.38, HBA 3, HBD 0, PSA 36.69, QED 0.84
Compound (SMILES): CN(C)c1ccc(C(CNS(=O)(=O)c2ccc(F)cc2)N2CCCC2)cc1
InChIKey: LRFFYYJAYDVPCP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 391.51, ALogP 3.01, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)NC2CCCCC2C)C(C)C)cc1
InChIKey: ANSYSQIWTSORHQ-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 423.58, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): Nc1ccccc1SCC(=O)Nc1cccc2ccccc12
InChIKey: AXPAOGUFYLVVGV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 308.41, ALogP 4.15, HBA 3, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): Nc1cc(O)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: MFHXSBFTMINXEB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.32, ALogP 1.09, HBA 6, HBD 2, PSA 78.51, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)c(C)c2)cc1OC
InChIKey: GDDPOXUJMBMWTJ-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 482.6, ALogP 4.19, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): COC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YQGLXHXYFGGBQS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.26, ALogP 3.66, HBA 3, HBD 1, PSA 47.56, QED 0.89