lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCN2CC(C)CC(C)C2)c1
InChIKey: SNFXETNYWHPWJA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 288.43, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN1C(=O)/C(=C2\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c2ccccc21
InChIKey: DNTNVUFHTFVOQF-SEYXRHQNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.44, ALogP 1.55, HBA 6, HBD 2, PSA 115.22, QED 0.56
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1
InChIKey: NEKWVWSYPUVESG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.49, ALogP 1.32, HBA 9, HBD 1, PSA 115.38, QED 0.54
Compound (SMILES): Cc1ccc(-c2csc3nc(-c4ccncc4)nc(O)c23)cc1
InChIKey: NKODGVKAWVXXKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.39, ALogP 4.43, HBA 5, HBD 1, PSA 58.9, QED 0.59
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2Cl)n2ncnc2n1
InChIKey: WZEXABQCGTUROC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 294.15, ALogP 3.48, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)CC1
InChIKey: HWHUWZAXJBPRCH-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 492.62, ALogP 1.66, HBA 6, HBD 1, PSA 107.1, QED 0.66
Compound (SMILES): Cc1cc(O)nc(SCc2ccccc2)n1
InChIKey: IJCWZWYJJJGSBT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.31, ALogP 2.78, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NCC2CCCO2)c1
InChIKey: OERKNZPWWVIFOZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.31, ALogP 1.23, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)c(Nc3ccc(Cl)cc3)n2c1
InChIKey: QRLKDFHSDKYFBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.82, ALogP 5.41, HBA 4, HBD 2, PSA 49.56, QED 0.52
Compound (SMILES): CCC1CCCCN1C(S)=NC1CCCCC1
InChIKey: JMCGQYHZSJTRRI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.44, ALogP 3.87, HBA 1, HBD 1, PSA 15.6, QED 0.45
Compound (SMILES): Cc1ccc(CNc2oc(-c3ccco3)nc2C#N)cc1
InChIKey: ACBYJFCNROZCTO-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 279.3, ALogP 3.73, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): O=C1N/C(=C\c2ccc(O)cc2)C(=O)c2ccccc21
InChIKey: GPGPMTJDJOJCNO-ZROIWOOFSA-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 265.27, ALogP 2.36, HBA 3, HBD 2, PSA 66.4, QED 0.78
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc(O)c4ncccc4c3)c2)CC1
InChIKey: VQGFFNRFXKCASI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.42, ALogP 3, HBA 4, HBD 1, PSA 56.67, QED 0.77
Compound (SMILES): O=C(CSc1ccccn1)N1CCc2ccccc21
InChIKey: PZKJXGYODJVQBH-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 270.36, ALogP 2.76, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CC(=O)NC(C(=O)c1ccccc1)N1CCCCC1
InChIKey: UKLZWMIJNSBPPY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 260.34, ALogP 1.82, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)c2)cc1
InChIKey: WECRZNWEEHIFPR-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 463.51, ALogP 4.45, HBA 6, HBD 0, PSA 93.89, QED 0.25
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(Cl)c1)N1CCc2ccccc21
InChIKey: BRCPYCIFTKZVIQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 486.98, ALogP 5.2, HBA 5, HBD 1, PSA 70.99, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c(C)c1
InChIKey: AWBKRQCKTVOYDD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.53, ALogP 3.02, HBA 6, HBD 1, PSA 101.62, QED 0.65
Compound (SMILES): CCOc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)cc1OCC
InChIKey: WECFZFSSEJYNNO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.62, ALogP 4.36, HBA 6, HBD 1, PSA 96.65, QED 0.38
Compound (SMILES): Cl.O=C(OC1CN2CCC1CC2)c1cccc(Cl)c1
InChIKey: WSJPSVJULWPMBD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.74, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC
InChIKey: AEOQRTCPNKGSCH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 548.62, ALogP 5.67, HBA 9, HBD 0, PSA 108.17, QED 0.19
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2cccs2)CC1
InChIKey: ACSFMVNNZVYOIB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.43, ALogP 3.11, HBA 4, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CCCCn1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O
InChIKey: CYRUTUNJXWLGRB-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 5642 nM (pChEMBL 5.25)
Descriptors: MW 361.4, ALogP 2.99, HBA 5, HBD 0, PSA 72.27, QED 0.66
Compound (SMILES): CC(C)OCCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12
InChIKey: DAVSGHBUYYEPNM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 5.07, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2CCOc1ccccc1
InChIKey: UDEYBWSDVZRHAG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.38, ALogP -0.13, HBA 8, HBD 3, PSA 119.96, QED 0.55
Compound (SMILES): Clc1cccc(-n2ncc3c(N4CCCCCC4)ncnc32)c1
InChIKey: YYGNSGGDBXJGMG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 327.82, ALogP 3.85, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): COc1cc(C(=O)OCCNC(=O)c2ccncc2)cc(OC)c1OC.Cl
InChIKey: GQSDEEBWHKJUGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.37, ALogP 1.69, HBA 7, HBD 1, PSA 95.98, QED 0.57
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1F
InChIKey: IOTGIGIZDRVJQD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.84, ALogP 4.57, HBA 4, HBD 2, PSA 67.16, QED 0.64
Compound (SMILES): Cc1cccc(OCCCn2c(=O)oc3ccccc32)c1
InChIKey: GNXWZPLFZLNPGO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.33, ALogP 3.37, HBA 4, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/Cc3ccccc3)OC(=O)N2C1=O
InChIKey: WGDFJEWZBOOZED-YYNUXVJISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 497.55, ALogP 4.26, HBA 6, HBD 0, PSA 96.35, QED 0.59
Compound (SMILES): CC(=O)N1CCc2cc3nc(C)cc(C)c3cc21
InChIKey: PWJUBTOPMCVVII-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 240.31, ALogP 2.76, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cn1
InChIKey: MFKOATPFLFRJLV-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 296.28, ALogP 2.45, HBA 5, HBD 1, PSA 81.43, QED 0.8
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccco2)CC1
InChIKey: GTOVEZNFLVGVEA-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 483.59, ALogP 3.77, HBA 8, HBD 1, PSA 103.43, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC
InChIKey: PSLZAHOPKIXIFC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.46, ALogP 2.69, HBA 8, HBD 2, PSA 102.68, QED 0.45
Compound (SMILES): O=C(CSc1nc[nH]n1)NC1CC2CCC1C2
InChIKey: YGXUPRGOZCRIBN-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 252.34, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: MHGMFJCMTOCFFO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.59, ALogP 3.28, HBA 6, HBD 0, PSA 73.82, QED 0.51
Compound (SMILES): CCOCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIKey: MXAKLWHHQZZVKE-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 439.58, ALogP 2.27, HBA 5, HBD 3, PSA 113.6, QED 0.46
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCCO)cc1
InChIKey: INEASRVFYHWNFY-PGTOKJAFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.5, ALogP 3.3, HBA 4, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1C
InChIKey: YPCVIYNVTHOFDS-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 291.78, ALogP 3.28, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)NCc1ccc(Cl)cc1
InChIKey: BPAGTJSBYVQURR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 438.31, ALogP 4.69, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccccc1Cl
InChIKey: CYPMCQZDOWBSKE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2ccccc2n1
InChIKey: AHPLUEXNVMJWCW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.29, ALogP 3.19, HBA 3, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): COC(=O)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1ccc(OC)c(Br)c1)C(C)C
InChIKey: ZMRBDXQZDINJLH-ILWGZMRPSA-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 536.38, ALogP 4.08, HBA 8, HBD 1, PSA 109.39, QED 0.53
Compound (SMILES): CC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: WIIYFYLKSOQQID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.61, ALogP 2.58, HBA 12, HBD 1, PSA 105.6, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)cc1C
InChIKey: DTVVAGVQZPJEHU-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 496.63, ALogP 3.25, HBA 7, HBD 1, PSA 84, QED 0.49
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc(Cl)cc1)N(c1ccccc1)C(=O)N2
InChIKey: KOTRBTHIJPIPTJ-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 414.9, ALogP 5.98, HBA 3, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): COc1ccc(Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)cc1
InChIKey: NEQLPJLCXDTGLH-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 380.43, ALogP 4.68, HBA 7, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): O=C(O)c1sccc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: QIWUNWLHFGPBIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.87, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): CCOc1ccc(CC(C(=O)NN)C(=O)NN)cc1CN(C)C
InChIKey: BAUPIXFCGFTWJT-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 323.4, ALogP -0.71, HBA 6, HBD 4, PSA 122.71, QED 0.22
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)CC1
InChIKey: YOVFFSWSBMVHNP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.57, ALogP 3.02, HBA 5, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1-n1cnnn1
InChIKey: KFTWJKGIJWKBKY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 894.94 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.41, ALogP 3.52, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): N#CCn1nnc(-c2ccc3c(c2)OCO3)n1
InChIKey: YNIYVBDDGBMJLY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.2, ALogP 0.59, HBA 7, HBD 0, PSA 85.85, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCC(=O)N2CC(C)Oc3ccc(Cl)cc32)CC1
InChIKey: PJQLUALDNIQNCZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.92, ALogP 2.97, HBA 5, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): C[Si](C)(C)C#Cc1ccccc1NC(=S)Nc1ccccc1
InChIKey: VIEUSFKLQYCDOU-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 324.53
Compound (SMILES): COCc1cc(CN2CCN(C)CC2)c(O)c2ncccc12
InChIKey: LLLBEKZVWWQWAQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.39, ALogP 1.83, HBA 5, HBD 1, PSA 48.83, QED 0.93
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIKey: INIXDESUFHFZSN-ZDUSSCGKSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.55, ALogP 2, HBA 7, HBD 3, PSA 142.72, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1
InChIKey: VVNYCGBFMHSWLN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.5, ALogP 4.21, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)C3CCCCC3)C2)cc1C
InChIKey: FEFSBCOGLZFWQU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.47, ALogP 4.29, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)CCN3C(=O)CC)c1
InChIKey: FCFDFCIEUDBYPV-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 395.46, ALogP 3.48, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ncccn1
InChIKey: KMAOEGAEISKWGD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.36, ALogP 1.99, HBA 6, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nncs2)sc2c(O)cc(O)nc12
InChIKey: PQPVKPUSPFHSSH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.42, ALogP 2.16, HBA 10, HBD 3, PSA 132.02, QED 0.6
Compound (SMILES): O=C(c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NZRFEXXFCGITLX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.55, ALogP 3.8, HBA 6, HBD 0, PSA 90.24, QED 0.36
Compound (SMILES): CC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: VJHSCEQMEWVSEP-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 378.43, ALogP 3.57, HBA 5, HBD 1, PSA 71.89, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)NCCCNc1ccc([N+](=O)[O-])cc1
InChIKey: MLXVHZBQFIXPLA-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 279.34, ALogP 2.56, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: SHMACKUYPLDJCI-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 460.51, ALogP 2.79, HBA 7, HBD 1, PSA 111.22, QED 0.62
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1
InChIKey: NAZFWHXRWCRTJR-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 495.56, ALogP 5.05, HBA 6, HBD 2, PSA 113.94, QED 0.34
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(C(=O)OCC)CC1.Cl
InChIKey: UHWNSCQOHUQKTB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.44, ALogP 1.93, HBA 5, HBD 1, PSA 62.24, QED 0.73
Compound (SMILES): CC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)Nc3ccccc3C)cc2)C1=O
InChIKey: WVZFJQJHAIBAJP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.56, ALogP 4.66, HBA 4, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): O=C(CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1ccccc1)NCC1CCCO1
InChIKey: RYYNVTVHLJKARG-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.57, ALogP 1.33, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)Nc1cccc(Cl)c1C
InChIKey: HRRVUBZQUIGWOP-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 463.99, ALogP 5.92, HBA 5, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)cc1
InChIKey: AAKWMGDOOVHENN-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 400.53, ALogP 4.8, HBA 4, HBD 1, PSA 46.08, QED 0.48
Compound (SMILES): CN1CCC(N(CCc2ccccc2)C(=O)CCC(=O)O)CC1
InChIKey: SZMXTNNXRAJZDD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 318.42, ALogP 2.02, HBA 3, HBD 1, PSA 60.85, QED 0.84
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: XEHDUBMVXJTPNC-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 363.44, ALogP 1.61, HBA 6, HBD 0, PSA 71.97, QED 0.8
Compound (SMILES): Cc1ccc2c3ncn(CCC4=CCCCC4)c(O)c-3nc2c1
InChIKey: LLMYSSALTWPNKC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.4, ALogP 4.44, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)Nc1ccccc1C(F)(F)F
InChIKey: LIAINCROXJUXMU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 476.46, ALogP 5.06, HBA 5, HBD 1, PSA 68.92, QED 0.39
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: BWNFILKABMGOJF-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 496.43, ALogP 3.1, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): Cc1ccccc1C(=O)NC1CCCCCCC1
InChIKey: HRNLIXWVLQJDGK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.37, ALogP 3.84, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CN=C(S)Nc1cccc(C(=O)O)c1
InChIKey: ODHWMFCPGPDGOA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 210.26, ALogP 1.71, HBA 2, HBD 3, PSA 61.69, QED 0.4
Compound (SMILES): Cc1ccc(N=C(S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1
InChIKey: CPBWOESEAOCFJW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.49, ALogP 3.72, HBA 5, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)NCCC(=O)NCCCC(=O)O)cc1
InChIKey: YETMOEPNAGNRKT-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 322.36, ALogP 1.19, HBA 4, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3C(=O)CNC3=O)cc12
InChIKey: PKLCKBVWZGLDOP-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 465.51, ALogP 2.47, HBA 7, HBD 2, PSA 110.1, QED 0.37
Compound (SMILES): O=P(COc1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: BMKJQPBLOVRKFM-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 308.32, ALogP 4.04, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): O=C(O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: LRYRYLONUXSKTL-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 342.4, ALogP 4.74, HBA 3, HBD 1, PSA 52.9, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCc1ccc(Cl)cc1
InChIKey: DFBFIMGLDFNRJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.29, ALogP 5.05, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): CCN1CCN(CC2COc3ccccc3O2)CC1.Cl
InChIKey: IDPJXMOJRSRCQW-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 262.35, ALogP 1.46, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CC/C(C)=C1\SC(N2CCOCC2)=NC1=O
InChIKey: POUGMMNWNZCCKK-HJWRWDBZSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 240.33, ALogP 1.63, HBA 4, HBD 0, PSA 41.9, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(C)c1
InChIKey: OXQYSMQOQHZCII-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 362.47, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccsc1C(=O)O
InChIKey: NCTHNAUFIOOQAK-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 248.32, ALogP 2.02, HBA 4, HBD 1, PSA 71.44, QED 0.87