lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)nc3c(C)cccn3c2=O)cc1
InChIKey: GCQISHHPGYBBAS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 1.69, HBA 6, HBD 2, PSA 92.93, QED 0.73
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)nc1n2CCOC1
InChIKey: PVXHZQFYDDGUDZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.34, ALogP 2.7, HBA 4, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1
InChIKey: RLKHFSNWQCZBDC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.35, ALogP 1.95, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): Cc1ccc(C)c(OCC(=O)N2CCc3ccccc3C2)c1
InChIKey: OMOFABUZJNIHOL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.38, ALogP 3.27, HBA 2, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): CCOC(=O)N1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIKey: HPDXFJGVXHOPRH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.33, ALogP 1.9, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1
InChIKey: GPJCQYLUHWLIQN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.54, ALogP 3.53, HBA 7, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): Cc1ccc(C)c(-c2nnc(NC(=O)C3=COCCO3)o2)c1
InChIKey: VJKMYDVJILGKAQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 301.3, ALogP 2.18, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIKey: LBFURMHOEBCOHY-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 432.55, ALogP 2.32, HBA 4, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): COc1cccc(N2CC(=O)C(c3ccccc3)=C2N)c1
InChIKey: UGHVOYZEYVHGSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 2.41, HBA 4, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(c2ncnc3c2nnn3C)CC1
InChIKey: BDJPGHOVFDANKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.38, ALogP 1.09, HBA 8, HBD 0, PSA 72.2, QED 0.71
Compound (SMILES): CC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: JBXPNBGNHIUFLT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 272.31, ALogP 0.33, HBA 6, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1sc2c(c1C(=O)O)CCC2
InChIKey: YBAABLZLODMXCY-MDZDMXLPSA-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 313.38, ALogP 3.59, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(C(C)C)cc2)no1
InChIKey: PIEYSERTBHTYLI-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 456.54, ALogP 3.15, HBA 6, HBD 2, PSA 113.77, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: YMGBJKXQKMTLKZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.5, ALogP 5.8, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): Cc1ccc(CCNC(=O)CN2C(=O)COc3ccccc32)cc1
InChIKey: IUWWGJCYGAFWEP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.38, ALogP 2.08, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIKey: AVJATQIIKBEAND-GPPTUEBXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 564.61, ALogP 5.26, HBA 7, HBD 2, PSA 112.19, QED 0.29
Compound (SMILES): Cc1nc(SCC(=O)N2CCc3ccccc3C2)c2c(C)c(C)sc2n1
InChIKey: FWOMHORVBSHZTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.54, ALogP 4.29, HBA 5, HBD 0, PSA 46.09, QED 0.5
Compound (SMILES): OCCNc1c2ccccc2nc2ccccc12
InChIKey: FGDNLOYCZDEEQP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 238.29, ALogP 2.79, HBA 3, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): Cn1nc(C(=O)OCc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: XPBZOGZSQYHQNG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.3, ALogP 2.43, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): COc1ccc(CCn2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2)(C(F)(F)F)C(=O)N3)cc1OC
InChIKey: DWMLLNIYVOSTJW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 518.45, ALogP 1.94, HBA 7, HBD 3, PSA 131.52, QED 0.44
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCC4C)cc23)cc1OC
InChIKey: RZAKOCNRDIQCDD-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 513.62, ALogP 3.08, HBA 6, HBD 2, PSA 117.8, QED 0.48
Compound (SMILES): O=C(CC(Nc1ccccc1Cl)C(=O)O)c1ccccc1
InChIKey: GBUSAVOZDIVSAA-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 303.75, ALogP 3.48, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): Cc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cccnc1
InChIKey: JFZGPQIFAZPTLG-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 463.52, ALogP 1.59, HBA 11, HBD 1, PSA 130.69, QED 0.34
Compound (SMILES): CSc1ccc(CCNC(=O)CCc2c(C)nc3cc(-c4ccccc4)nn3c2C)cc1
InChIKey: QPPJSWVKCDEMSM-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 444.6, ALogP 5.03, HBA 5, HBD 1, PSA 59.29, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCn3nc(C)c(S(=O)(=O)N4CCCC4)c3C)CC2)cc1
InChIKey: IPKKEYVKSKHINO-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 475.62, ALogP 2.03, HBA 7, HBD 0, PSA 87.98, QED 0.61
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCCC1
InChIKey: AZTKXZSWASNOFE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.83, ALogP 2.67, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): Cc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1
InChIKey: NLKVCOBQQWLCPV-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 441.58, ALogP 3.49, HBA 5, HBD 1, PSA 79.37, QED 0.41
Compound (SMILES): COc1ccccc1CNCC(=O)N1CC(=O)Nc2ccccc21.O=C(O)C(=O)O
InChIKey: OFQYECVYQSLQJG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.77, HBA 4, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1[N+](=O)[O-]
InChIKey: XZCOVWSOROREQE-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 341.37, ALogP 2.99, HBA 5, HBD 1, PSA 84.71, QED 0.68
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1C
InChIKey: NGYNTMKHFRXTAE-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 438.53, ALogP 5.05, HBA 4, HBD 1, PSA 68.17, QED 0.43
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1
InChIKey: JBNBHQYADHGUKV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.66, ALogP 4.85, HBA 7, HBD 2, PSA 113.77, QED 0.35
Compound (SMILES): Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N1CCN(C2CCCCC2)CC1
InChIKey: JWNIULUPCKTGGQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.64, ALogP 4.06, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc3snnc3c2)cc1
InChIKey: UWUGYLXWIXHZLP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.37, ALogP 3.73, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCN(c2ccccc2)CC1
InChIKey: HWEAMOYRMKXLPD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.44, ALogP 2.79, HBA 5, HBD 0, PSA 50.6, QED 0.71
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2c(N)n(CCCOC)c3nc4ccccc4nc23)sc2c1CCCC2
InChIKey: KNRRWJMZMCKYOX-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 507.62, ALogP 4.57, HBA 9, HBD 2, PSA 121.36, QED 0.26
Compound (SMILES): CC(=O)c1sc(NC(=O)C=C(C)C)nc1C
InChIKey: CETPNMCFHWLATP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.31, ALogP 2.56, HBA 4, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)NCC(c1ccc(N(C)C)cc1)N(C)C
InChIKey: RFDRPGQJGRCGER-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 405.54, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: OSEXQBXDAZKUNR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.57, ALogP 3.92, HBA 7, HBD 1, PSA 73.55, QED 0.43
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NCCCN(CC)c3ccccc3)c(=O)c21
InChIKey: XEXAPGOESQQAQU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.57, ALogP 3.79, HBA 6, HBD 1, PSA 72.16, QED 0.38
Compound (SMILES): CN(C)C1(CNC(=O)C2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CCCCC1
InChIKey: MUQBWZFQLMYHOJ-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 405.97, ALogP 3.46, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NC2CC2)o1
InChIKey: QIUQUQUBBBGERE-XYOKQWHBSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.43, ALogP 3.28, HBA 6, HBD 1, PSA 86.36, QED 0.49
Compound (SMILES): Cc1nc2ccccn2c1P(=S)(N1CCCCC1)N1CCCCC1
InChIKey: HVCJTLXPAZMEPV-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 362.48, ALogP 3.55, HBA 3, HBD 0, PSA 23.78, QED 0.78
Compound (SMILES): Oc1nnc(Cc2ccc3ccccc3n2)c2ccccc12
InChIKey: GZNCFRBAWXAROU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.32, ALogP 3.47, HBA 4, HBD 1, PSA 58.9, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N
InChIKey: ZGOVVPKORXIMPU-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 499.55, ALogP 2.44, HBA 9, HBD 3, PSA 163.01, QED 0.45
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1
InChIKey: KRLHGIKPDMVBBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.76, ALogP 3.61, HBA 5, HBD 0, PSA 58.44, QED 0.58
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(OC)cc2)cc1
InChIKey: IEMRDKILTIUGPZ-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 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): COc1ccc(COC(=O)N/C=C/c2ccco2)cc1
InChIKey: WPARMSIFOXACQZ-CMDGGOBGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.29, ALogP 3.19, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): CCC(C)NC(=O)c1cc2c(O)nc3ccc(C)cc3c2s1
InChIKey: ZJFWNNBWAMTMAT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.41, ALogP 3.99, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): COc1ccc(-c2nnn3c2nc(NCc2ccccc2)c2ccccc23)cc1
InChIKey: PFZVAOKAPOCZBH-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 381.44, ALogP 4.57, HBA 6, HBD 1, PSA 64.34, QED 0.48
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)nn2)s1
InChIKey: SSAQCRJOLQWWBO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 2.23, HBA 10, HBD 1, PSA 119.85, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c(SCc3nnc(-c4ccccc4Br)o3)nc2c1
InChIKey: FTZIBMPFJAXYCD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 401.29, ALogP 4.98, HBA 5, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): Cc1n[nH]c2c1C1(CCN(C(=O)c3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: JCWNUCWGMSXRTB-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 349.39, ALogP 1.98, HBA 5, HBD 2, PSA 108.03, QED 0.82
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c1
InChIKey: WSIIRBQCPVISIB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69499 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 361.79, ALogP 2.06, HBA 4, HBD 3, PSA 96.53, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1OC
InChIKey: BOWTYENNFWJUDY-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 365.88, ALogP 4.02, HBA 4, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CCCC(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1.Cl
InChIKey: VCJOHPRQYBGWMM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.48, ALogP 3.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): c1ccc(C2NCCc3[nH]cnc32)cc1
InChIKey: SHIJOLLBBCZWON-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 199.26, ALogP 1.64, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): Fc1ccc(SCCc2ccccn2)cc1
InChIKey: LAGVFMQMEDEGPV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.31, ALogP 3.56, HBA 2, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(-c3ccccn3)no2)c1OC
InChIKey: HJMPRAZONMDZOD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.29, ALogP 2.82, HBA 6, HBD 0, PSA 70.27, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)cc1OC
InChIKey: KLVSKFLMGKPHDM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.51, ALogP 2.83, HBA 5, HBD 0, PSA 59.08, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1
InChIKey: PJFMXRDDWBZXRI-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.68, ALogP 0.92, HBA 6, HBD 2, PSA 146.95, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: OJULRMFUMNKPRF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.45, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIKey: JAGVSUORZHDKCS-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 357.48, ALogP 4.47, HBA 5, HBD 1, PSA 68.02, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1Cl
InChIKey: KOOIZLHXFSOYRX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.77, ALogP 3.48, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)NCCO
InChIKey: JGTALARWCHAWKU-IZZDOVSWSA-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 292.29, ALogP 0, HBA 5, HBD 3, PSA 96.89, QED 0.66
Compound (SMILES): CC(OC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC1CCCCC1C
InChIKey: IGJROBULCVXYHC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.48, ALogP 4.22, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Cc1cc(C)cc(NC(=O)CC(=N)NO)c1
InChIKey: NQKCOGMVCMTTLW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.26, ALogP 1.59, HBA 3, HBD 4, PSA 85.21, QED 0.35
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: LGVVVNMHZCIFSN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.45, ALogP 2.51, HBA 5, HBD 3, PSA 113.18, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1
InChIKey: WNYKCICRPFISSM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.57, ALogP 1.83, HBA 5, HBD 2, PSA 98.82, QED 0.66
Compound (SMILES): COc1ccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C3CCCCC3)c(O)nc2c1
InChIKey: SWBVZEZOKMCZLC-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 495.63, ALogP 3.17, HBA 10, HBD 1, PSA 101.66, QED 0.45
Compound (SMILES): Cc1ccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: PKJGOIOSDKCXOR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.62, ALogP 4.48, HBA 4, HBD 1, PSA 66.48, QED 0.48
Compound (SMILES): O=C(COn1nnc2ccc(Cl)cc21)NCc1ccccc1
InChIKey: DZKIXSZFBDENPJ-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 316.75, ALogP 1.83, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(C)c1=O
InChIKey: HWPGXULPXWXVEX-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 361.45, ALogP 3.6, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CC(C)C(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: QEDJLSMTFHVZML-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.44, ALogP 3.47, HBA 5, HBD 2, PSA 83.81, QED 0.67
Compound (SMILES): C/C(=C\COc1cc(=O)[nH]c2ccccc12)CCC(O)C(C)(C)O
InChIKey: PBWIOAMUZKICDN-JLHYYAGUSA-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 331.41, ALogP 2.77, HBA 4, HBD 3, PSA 82.55, QED 0.68
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)n1.Cl
InChIKey: DVNDWKFWTHQUQJ-UCRKPPETSA-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 837.99, ALogP -2.21, HBA 19, HBD 4, PSA 271.54, QED 0.03
Compound (SMILES): COC(=O)C(O)(CC(=O)Nc1cc(Cl)ccc1Cl)C(F)(F)F
InChIKey: GVLDICCAKAUCIX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.12, ALogP 2.79, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): Cn1nccc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YZZCPCGURLBDPK-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 288.33, ALogP 1.52, HBA 4, HBD 0, PSA 41.37, QED 0.84
Compound (SMILES): COCCN(C(=O)CCc1ccccc1OC)c1nnc(-c2cccnc2)s1
InChIKey: COGPVWKOSUTOHB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.49, ALogP 3.22, HBA 7, HBD 0, PSA 77.44, QED 0.55
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccon2)cc1
InChIKey: GIHDMQMFIXBPEL-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 247.25, ALogP 2.72, HBA 4, HBD 2, PSA 76.39, QED 0.87
Compound (SMILES): O=C(NC1CC1)C1CCN(C2CCN(C(=O)/C=C/c3cccs3)CC2)CC1
InChIKey: ZOMMXSIPZWLCMX-AATRIKPKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.55, ALogP 2.74, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=c1cc(CSc2nnnn2-c2ccccc2)nc2scc(-c3ccccc3)n12
InChIKey: NEIGQANJLWMDKH-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 418.51, ALogP 3.69, HBA 9, HBD 0, PSA 77.97, QED 0.41
Compound (SMILES): Cn1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: XHRCTCZBGGGAMB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 506.6, ALogP 1.81, HBA 8, HBD 0, PSA 117.52, QED 0.6
Compound (SMILES): CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: RRELPZIEZSCVER-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 429.52, ALogP 4.78, HBA 5, HBD 0, PSA 56.47, QED 0.4
Compound (SMILES): COc1ccccc1N(CC(=O)NCCSC(C)(C)C)S(C)(=O)=O
InChIKey: ILAPIEYXKLQPFZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.53, ALogP 2.11, HBA 5, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): CCCn1nc2cc(C(=O)NCc3ccc(C)cc3)ccc2c1OC
InChIKey: ZEJNUSBFVNAFAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.42, ALogP 3.69, HBA 4, HBD 1, PSA 56.15, QED 0.75