lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nc(NCCO)c(C#N)c2c1CCCC2
InChIKey: RSCDFKMVAOTJTD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 259.35, ALogP 2.36, HBA 4, HBD 2, PSA 68.94, QED 0.87
Compound (SMILES): CCOC(=O)c1c(NS(C)(=O)=O)sc2c1CCC(C)C2
InChIKey: JYCBBNZKFZJOHB-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 317.43, ALogP 2.42, HBA 5, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCc2cccnc2)cc1
InChIKey: FNGNZUQLELCHKY-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 405.48, ALogP 4.49, HBA 6, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@]12F
InChIKey: GFNANZIMVAIWHM-VURLZZAHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NC1CCCCC1
InChIKey: SQOMIRWHNPIDSF-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6819 nM (pChEMBL 5.170000076293945)
Descriptors: MW 304.18, ALogP 2, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): CC(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O
InChIKey: SXVIRFGTGADSKU-YFHOEESVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.37, ALogP 1.92, HBA 5, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O)N1CCOCC1
InChIKey: NKHLOWKQRUQANL-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 463.51, ALogP 0.94, HBA 8, HBD 1, PSA 118.5, QED 0.71
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChIKey: MPIPASJGOJYODL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 28000.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): CC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIKey: OWSVNVZVWGZFTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.96, ALogP 4.5, HBA 6, HBD 2, PSA 66.32, QED 0.73
Compound (SMILES): O=C(CCl)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: GZRJHDPHDCWZFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.72, ALogP 4.28, HBA 3, HBD 1, PSA 53.82, QED 0.66
Compound (SMILES): O=C(O)C/C=C(\NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FFYOMVVNBDCIQS-BOPFTXTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.37, ALogP 3.01, HBA 5, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): CC(=O)c1sc(Nc2nc(C)cc(C)n2)nc1C
InChIKey: SLWBZIVMIHBCDL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.34, ALogP 2.8, HBA 6, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): Cc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: DZQQVBNOEACABO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.21, ALogP 4.99, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(OCC2CCCO2)cc1
InChIKey: SOXGIBOLZDEWNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.97, ALogP 3.17, HBA 6, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): Cc1cc2nc(SCCOC(=O)Nc3ccccc3)nc(C)c2cc1C
InChIKey: OEKQBOSRQSNZJK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.47, ALogP 4.9, HBA 5, HBD 1, PSA 64.11, QED 0.39
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]
InChIKey: BWEKPQUKWLNUKX-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.49, ALogP 2.63, HBA 6, HBD 2, PSA 104.58, QED 0.24
Compound (SMILES): COc1cccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)Nc2nc3ccccc3s2)c1OC
InChIKey: HPBRYAJZVGMKJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 503.62, ALogP 6.4, HBA 7, HBD 2, PSA 93.04, QED 0.42
Compound (SMILES): COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIKey: VWZOHHNNNBPFNK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.55, ALogP 3.43, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1
InChIKey: UHOUDKYEYDHCOY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.99, ALogP 5.39, HBA 4, HBD 2, PSA 84.5, QED 0.41
Compound (SMILES): CN(C)c1nc2ccc(OCCN3CCCCC3)cc2s1
InChIKey: AEJVCCNCKQDWCR-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 305.45, ALogP 3.23, HBA 5, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2noc3c2CCCC3)cc1
InChIKey: SJNUXGTXLGQHKD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.34, ALogP 2.98, HBA 5, HBD 1, PSA 81.43, QED 0.88
Compound (SMILES): Cc1c(C)c2cccnc2c2ncccc12
InChIKey: BRPQDJPJBCQFSR-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4224 nM (pChEMBL 5.369999885559082)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1
InChIKey: VLCJQBWXQNBBIA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 3.23, HBA 9, HBD 1, PSA 123.86, QED 0.45
Compound (SMILES): C=CCOC(=O)CCP(=O)(CCC(=O)OCC=C)c1ccccc1
InChIKey: HBTKPLIKQTZJSH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.35, ALogP 2.91, HBA 5, HBD 0, PSA 69.67, QED 0.35
Compound (SMILES): COc1ccc(CN(C(=O)Nc2cccc(Cl)c2)c2ccccn2)cc1OC
InChIKey: KRIJFZFIEIAJHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.86, ALogP 4.99, HBA 4, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): N#Cc1c(-c2ccco2)cc(C2CC2)nc1N
InChIKey: RBOQIRGAUHNOOI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1429 nM (pChEMBL 5.840000152587891)
Descriptors: MW 225.25, ALogP 2.67, HBA 4, HBD 1, PSA 75.84, QED 0.85
Compound (SMILES): O=c1c2ccccc2nc(CSc2nnnn2-c2ccccc2)n1-c1ccccc1Cl
InChIKey: XLWUBAUHTLFUNR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 446.92, ALogP 4.31, HBA 8, HBD 0, PSA 78.49, QED 0.37
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12
InChIKey: FUZWGHYOLAULMC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.44, ALogP 5.58, HBA 4, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): O=c1c2c(-c3cccs3)csc2ncn1-n1cccc1
InChIKey: ABUALDWDAODOIP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.38, ALogP 3.3, HBA 6, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CCCn1nc(C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O
InChIKey: IWPJKTUHSMATCU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.42, ALogP 3.01, HBA 4, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC
InChIKey: WWYNJERNGUHSAO-WSBLSWJJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1
InChIKey: VIFJYVAUWYBNTN-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 276.38, ALogP 1.84, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CCC(OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1.Cl
InChIKey: CHQFDZJMEJQEJN-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 12399 nM (pChEMBL 4.909999847412109)
Descriptors: MW 501.63, ALogP 3.58, HBA 6, HBD 1, PSA 73.32, QED 0.43
Compound (SMILES): Cc1ccc2nc3sc(C(=O)N4CCCc5ccccc54)c(N)c3cc2c1
InChIKey: NMPVSDBWSXTGCM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 373.48, ALogP 4.93, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc(C(C)=O)c1
InChIKey: NKOPUUUMDWHVGI-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 380.49, ALogP 2.28, HBA 5, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): O=C1CCC(=O)N1CNc1ccc(Oc2ccccc2)cc1
InChIKey: BPUWDMRWRINJQQ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 296.33, ALogP 3, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCN(CC)CC.CN1C=CC=C/C1=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: MRFSRULXWMREOI-BXTVWIJMSA-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 282.35, ALogP 1.16, HBA 5, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCN(c3ccccc3)CC2C)no1
InChIKey: GVIRQIICSFDKFT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.54, ALogP 4.33, HBA 6, HBD 0, PSA 58.81, QED 0.55
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccccc3OC)sc21
InChIKey: NDRCUJGTMKHWMY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 345.38, ALogP 1.59, HBA 7, HBD 2, PSA 107.18, QED 0.7
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)no1
InChIKey: UCXNRUMSYQRPPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.41, ALogP 3.83, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Clc1ccc(CSc2nnc3ccccn23)c(Cl)c1
InChIKey: YCKHCNYHZOSWGK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.21, ALogP 4.33, HBA 4, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)ccc2c3c(c(=O)oc12)CCC3
InChIKey: WJGYFJYLRQXZCJ-OAHLLOKOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 371.39, ALogP 2.04, HBA 5, HBD 1, PSA 97.05, QED 0.83
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2sc3c(c2c(=O)n1C)CCC3
InChIKey: QCLFLLUSYLRALL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.58, ALogP 2.99, HBA 11, HBD 1, PSA 113.51, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)Nc1cccc(C)n1)C(c1cccnc1)N(C)C2=O
InChIKey: YZHNTCMHCNIXKH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.48, ALogP 3.35, HBA 6, HBD 1, PSA 93.65, QED 0.66
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIKey: XDRLIASMKGKPDX-JXMROGBWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.26, ALogP 2.64, HBA 3, HBD 1, PSA 65.88, QED 0.51
Compound (SMILES): O=Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1O
InChIKey: CBEWQUISRFLKSU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.24, ALogP 3.8, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2cnccc21
InChIKey: PKUROYWZWHYCHD-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 285.42, ALogP 3.64, HBA 4, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CCC1(CC)N=C(S)C(c2ccccc2)=N1
InChIKey: HBYRGJCTMUDPGJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 232.35, ALogP 3.33, HBA 2, HBD 1, PSA 24.72, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCc3cccs3)c(=O)c2=O)CC1
InChIKey: MAHAWAMCLJLSEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 1.23, HBA 7, HBD 1, PSA 78.95, QED 0.82
Compound (SMILES): Cl.Cn1nnc2c(N3CCCCC3)nccc21
InChIKey: AFJQFIZLUKLRJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 217.28, ALogP 1.35, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): ON=CN=C(S)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: CDVYMIMIJVKINV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.68, ALogP 2.87, HBA 3, HBD 3, PSA 69.87, QED 0.26
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccs1
InChIKey: KHIHWRMWIVRDBH-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.42, ALogP 2.93, HBA 8, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1
InChIKey: BKPISNOVXQINQT-LDADJPATSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.4, ALogP 4.03, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CCOc1cc(Br)cc(/C=C2\SC(Nc3ccccc3)=NC2=O)c1O
InChIKey: DSBUFQAVAXLXMZ-DHDCSXOGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.3, ALogP 4.64, HBA 5, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): COc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)CCl)n2)cc1.Cl
InChIKey: MAVIFZBMKDSZLX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3403 nM (pChEMBL 5.46999979019165)
Descriptors: MW 409.94, ALogP 3.11, HBA 6, HBD 0, PSA 54.9, QED 0.63
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccco4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1
InChIKey: RPTXOSFNKBTVEG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 425.87, ALogP 4.72, HBA 5, HBD 1, PSA 96, QED 0.58
Compound (SMILES): CN(C)c1nc(OCCOC(=O)COc2ccc(Cl)cc2Cl)nc(N(C)C)n1
InChIKey: QYUPIVBPVDMJHA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.29, ALogP 2.31, HBA 9, HBD 0, PSA 89.91, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3c(n2)CCCN3C[C@H](O)CN2CCCc3nc(C)c(C)cc32)cc1
InChIKey: WTTDZBWUFFBFJV-QFIPXVFZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 458.61, ALogP 4.34, HBA 6, HBD 1, PSA 61.72, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1
InChIKey: XAEREYCGWABQBL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 1874 nM (pChEMBL 5.730000019073486)
Descriptors: MW 287.75, ALogP 3.06, HBA 4, HBD 0, PSA 58.68, QED 0.81
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccc(OC)c2)cc1
InChIKey: VTHKOWNNGXUSCM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 501.58, ALogP 5.16, HBA 5, HBD 1, PSA 88.18, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XFUYNASYVIGKBI-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 2.54, HBA 6, HBD 0, PSA 103.58, QED 0.35
Compound (SMILES): CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccc1OC
InChIKey: NKYVVCIOPAEYMT-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 333.46, ALogP 3.68, HBA 6, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccn(Cc3ccccc3)c2)cc1
InChIKey: HRFVQRBZPVWHJN-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.54, ALogP 4.46, HBA 5, HBD 0, PSA 82.83, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2
InChIKey: LPTZVQOBCWXUPO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.41, ALogP 3.99, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C(c1ccccc1)n1ccc2ccccc21
InChIKey: DIQDUFVJZPNLJQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 221.26, ALogP 3.33, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): O=C(CSc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: CPGQDKPBLFZWOC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.36, ALogP 3.29, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COCCNCC#CCOc1ccc(OC)cc1
InChIKey: RJTAILIIHYBAPJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.31, ALogP 1.31, HBA 4, HBD 1, PSA 39.72, QED 0.58
Compound (SMILES): CC1=Nn2c(nnc2-c2ccccn2)SC1
InChIKey: FNVVNLFVSBARNQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.28, ALogP 1.67, HBA 6, HBD 0, PSA 55.96, QED 0.75
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)c3ccccc3)ccc12
InChIKey: CGHUFBKHOGVMGG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.4, ALogP 4.91, HBA 4, HBD 0, PSA 56.51, QED 0.29
Compound (SMILES): CC(=O)C(Sc1ccc2nnc(-c3cccnc3)n2n1)C(C)=O
InChIKey: ZYYCPZAAYUMRJR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.37, ALogP 1.82, HBA 8, HBD 0, PSA 90.11, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N=C(NNC(=O)c3ccc(C)cc3)S2)c1
InChIKey: FTLGVMZGLQGRTQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 412.47, ALogP 2.26, HBA 6, HBD 3, PSA 108.89, QED 0.66
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: UWJQXIKVNZIRID-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.94, ALogP 4.18, HBA 6, HBD 1, PSA 101.74, QED 0.54
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1
InChIKey: IGIUFNRRFSPTOS-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 4.56, HBA 3, HBD 0, PSA 39.07, QED 0.51
Compound (SMILES): CC(O)(CS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: MJIOXURBVHAXRI-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.85, ALogP 3.66, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1
InChIKey: AQKSZPZBPSWIIF-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2654 nM (pChEMBL 5.579999923706055)
Descriptors: MW 329.38, ALogP 1.64, HBA 4, HBD 3, PSA 79.46, QED 0.59
Compound (SMILES): COC(C(=O)Nc1ccccc1F)c1ccccc1
InChIKey: BABMKLKVPBCNIL-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 259.28, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): N#Cc1c(NC(=O)C2CC(Cl)=CCC2C(=O)O)sc2c1CCCCC2
InChIKey: CEHZPXULSNRIGE-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 378.88, ALogP 4.06, HBA 4, HBD 2, PSA 90.19, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cnccn3c2NC(C)(C)CC(C)(C)C)cc1O
InChIKey: YOYORCHOGPMTKV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.48, ALogP 4.74, HBA 6, HBD 2, PSA 71.68, QED 0.68
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: RNEUVTZDJRRBTD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.3, ALogP 2.04, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3c(s2)CCCC3)nnc1-c1ccccc1
InChIKey: BJVSPPLJHWTYJL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.55, ALogP 4.03, HBA 7, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccccc2n1O
InChIKey: FTGGUHYLDIZDCY-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 288.69, ALogP 2.19, HBA 4, HBD 1, PSA 69.17, QED 0.42
Compound (SMILES): COc1ccc(CNc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1
InChIKey: QWHWLRPVDLNLQT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.44, ALogP 4.57, HBA 6, HBD 1, PSA 64.34, QED 0.48
Compound (SMILES): O=C(CN1CCN(CN2C(=O)NC3(CCCCCC3)C2=O)CC1)Nc1ccc(F)cc1
InChIKey: KGIYNSVIGGRMQZ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54687 nM (pChEMBL 4.26200008392334)
Descriptors: MW 431.51, ALogP 1.98, HBA 5, HBD 2, PSA 84.99, QED 0.7
Compound (SMILES): Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCc4ccccc43)nc2s1
InChIKey: FXCQPEUOMIQMLL-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 451.57, ALogP 4.48, HBA 7, HBD 0, PSA 68.34, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(-c5ccccc5)c(O)cc34)CC2)cc1
InChIKey: HXRUWPWCBPRHEV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 442.52, ALogP 4.5, HBA 6, HBD 1, PSA 66.15, QED 0.46
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccc(F)cc3)cc2)CC1
InChIKey: SDBODWVOGQDYBR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 435.52, ALogP 2.56, HBA 5, HBD 1, PSA 78.95, QED 0.72