lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)OC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: KKJJKHDDWCIUDT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.55, ALogP 1.32, HBA 7, HBD 2, PSA 131.11, QED 0.53
Compound (SMILES): CCCOc1c(Br)cc(C(=O)NCC)cc1OC
InChIKey: OSBPQXBLUYMBPD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.2, ALogP 3, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21
InChIKey: LINHYWKZVCNAMQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 511.6, ALogP 5.54, HBA 6, HBD 1, PSA 80.76, QED 0.38
Compound (SMILES): NC1=NC(=O)/C(=C/c2cccc(-c3ccc(S(N)(=O)=O)cc3)c2)S1
InChIKey: AIYSNOAATXHFRO-ZROIWOOFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 1.93, HBA 5, HBD 2, PSA 115.61, QED 0.81
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1
InChIKey: BHTBOYKIYVRDOA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 460.56, ALogP 3.85, HBA 6, HBD 1, PSA 85.46, QED 0.36
Compound (SMILES): CCCc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCCC2
InChIKey: MRGGURLYJWBBBJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.51, ALogP 3.35, HBA 7, HBD 1, PSA 76.31, QED 0.69
Compound (SMILES): c1ccc(-c2cnnc(N3CCCCC3)n2)cc1
InChIKey: JTVWLUARBXFHSK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.31, ALogP 2.53, HBA 4, HBD 0, PSA 41.91, QED 0.81
Compound (SMILES): Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2
InChIKey: WZUVPPKBWHMQCE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.28, ALogP 1.32, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): CCCc1nc2sc3c(N4CCC(C)CC4)ncnc3c2c2c1CCCC2
InChIKey: HAKKPLYXWGVBSY-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 380.56, ALogP 5.31, HBA 5, HBD 0, PSA 41.91, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)oc2ncnc(Nc3cccc(C(F)(F)F)c3)c12
InChIKey: IDVXQDCZFPKCCH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.31, ALogP 4.47, HBA 6, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): COc1ccc2nc(N3CCCC(C(=O)NCCCN4CCN(C)CC4)C3)sc2c1
InChIKey: FIOBDPCCLWNSCI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.61, ALogP 2.28, HBA 7, HBD 1, PSA 60.94, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1ccc(Cl)cc1
InChIKey: VXEREGUYMNMQJW-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 401.85, ALogP 1.57, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): Cc1ccc(C)c(C(C)NC(=O)c2ccccc2Br)c1
InChIKey: KKNFCXADGGSAHU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.24, ALogP 4.56, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(NCCN1CCOCC1)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: LJILNDNWSWGMOH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 444.49, ALogP -1.26, HBA 7, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c1
InChIKey: OXXFEMBLAKXUOZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 419.5, ALogP 1.82, HBA 6, HBD 1, PSA 97.83, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1
InChIKey: IMOUYPOKIRKGIK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.55, ALogP 3.5, HBA 7, HBD 2, PSA 101.8, QED 0.34
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1
InChIKey: SVLLTAXTTRCDRE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.47, ALogP 2.27, HBA 5, HBD 1, PSA 104.22, QED 0.74
Compound (SMILES): Clc1ccc2nnnc(-c3ccccc3)c2c1
InChIKey: FAONSHXBPKBFFM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.68, ALogP 3.35, HBA 3, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): Cc1nc(SCC(=O)c2cccs2)c2oc3ccccc3c2n1
InChIKey: DDXLMKGMXCUBRM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.43, ALogP 4.72, HBA 6, HBD 0, PSA 55.99, QED 0.31
Compound (SMILES): COc1cc(OC)nc(NC(=O)COC(=O)c2cccc(Cl)c2)n1
InChIKey: WGPDPUYMDAHTNM-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 351.75, ALogP 1.94, HBA 7, HBD 1, PSA 99.64, QED 0.79
Compound (SMILES): O=C(CSc1nncs1)Nc1nccs1
InChIKey: ZOSUGESEVGDVJN-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 258.35, ALogP 1.73, HBA 7, HBD 1, PSA 67.77, QED 0.85
Compound (SMILES): CCN(CC)CCCNc1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n12
InChIKey: QNAGZQHUKLXZAC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.43, ALogP 4.52, HBA 5, HBD 1, PSA 56.36, QED 0.6
Compound (SMILES): CC(Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: VIXLSWMMRJHAKI-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 439.59, ALogP 5.52, HBA 8, HBD 2, PSA 79.8, QED 0.37
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(S)=NCc2ccco2)cc1
InChIKey: OEIRVOVJVCFESB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.44, ALogP 2.48, HBA 4, HBD 3, PSA 83.7, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)cc1
InChIKey: CRPICKCQTATICT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.92, ALogP 3.12, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccco2)n1)N1c2ccccc2Sc2ccccc21
InChIKey: QOZALNOHRPCVTH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.49, ALogP 4.99, HBA 6, HBD 1, PSA 75.02, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)n1ccnc1
InChIKey: YRRWNBMOJMMXQY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 175.21, ALogP -0.46, HBA 4, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): COc1ccc(C)cc1-n1nnnc1SCc1csc(C)n1
InChIKey: YSQFAIQKCHQLMT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.44, ALogP 3.04, HBA 8, HBD 0, PSA 65.72, QED 0.67
Compound (SMILES): Cc1cccc2cc(COC(=O)C3CCCO3)c(O)nc12
InChIKey: OIGUSYVQYLDHDD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.32, ALogP 2.47, HBA 5, HBD 1, PSA 68.65, QED 0.88
Compound (SMILES): CCOc1ccc(C(=O)Oc2cc(C)nc(O)c2[N+](=O)[O-])cc1
InChIKey: UOFNITYEMNBIPA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.29, ALogP 2.62, HBA 7, HBD 1, PSA 111.79, QED 0.51
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2)c1C
InChIKey: WLZSLVVFUCSGOJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.46, ALogP 2.14, HBA 8, HBD 1, PSA 95.44, QED 0.7
Compound (SMILES): CCCCCC(=O)N1CCCC(c2nc(-c3ccc(OC)cc3)no2)C1
InChIKey: GHXVOJCMKPUIPO-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.45, ALogP 4.03, HBA 5, HBD 0, PSA 68.46, QED 0.7
Compound (SMILES): O=C(Nc1nnc(S)s1)c1ccco1
InChIKey: HGXFKPINWJTKBM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.27, ALogP 1.67, HBA 6, HBD 2, PSA 68.02, QED 0.6
Compound (SMILES): C=CCNc1nc(-c2ccc(OC)cc2OC)cs1.Cl
InChIKey: FGQAKTRLJLGYHD-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 276.36, ALogP 3.43, HBA 5, HBD 1, PSA 43.38, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)OC(C)CN2CCCC2)c1.Cl
InChIKey: NMDVBXGNXBEMOQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.34, ALogP 2.64, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)Nc3ccccc3)ccc12
InChIKey: LTFYMMZDJUEFMK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.34, ALogP 2.65, HBA 4, HBD 1, PSA 60.33, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(c3nccc(C)n3)CC2)cc1
InChIKey: BZWKJYAYPVJKBR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 2.37, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): CC(=O)N1CCN(Cc2nc3cc(NC(=O)COc4ccccc4)ccc3n2C)CC1.Cl
InChIKey: BVMCCFGNRZLATK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.5, ALogP 2.25, HBA 6, HBD 1, PSA 79.7, QED 0.66
Compound (SMILES): CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)CC
InChIKey: DALCSVMFPHHLRR-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 288.3, ALogP 3.01, HBA 5, HBD 0, PSA 73.58, QED 0.37
Compound (SMILES): CC(=O)N1CCc2cc(NN=C3C(=O)CC(C)(C)CC3=O)ccc21
InChIKey: WTJDAIUHHYUASO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.38, ALogP 2.32, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
InChIKey: NRAQATONRXEMJO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.82, ALogP 1.35, HBA 5, HBD 2, PSA 118.8, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1
InChIKey: HPEUOEUBBSABSY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.45, ALogP 3.65, HBA 5, HBD 2, PSA 101.3, QED 0.7
Compound (SMILES): CCCCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIKey: CSUOOXBTBJFALG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.37, ALogP 2.4, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)ncn1
InChIKey: BSRSQCNTGCHMNF-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 517.59, ALogP 2.32, HBA 8, HBD 2, PSA 147.66, QED 0.46
Compound (SMILES): N#Cc1sc2nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c2c1N
InChIKey: NXPLOWTYCPHLMP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.89, ALogP 5.8, HBA 5, HBD 1, PSA 62.7, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)NCc2nc(-c3cccc(C)c3)no2)cc(OCC)c1OCC
InChIKey: ZVQGWFDXSPANRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 425.49, ALogP 4.17, HBA 7, HBD 1, PSA 95.71, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)NCCN(C)C)cc23)cc1OC
InChIKey: WMXYUAQNTGSLRK-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 388.49, ALogP 2.61, HBA 7, HBD 1, PSA 68.62, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3CCCN(Cc4cnc(N(C)C)s4)C3)cc2)c1
InChIKey: UREGFVWYXNOKMA-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 450.61, ALogP 4.74, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCC3CCCO3)ccc2N1
InChIKey: FXYPFPLLQKDSMF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.55, ALogP 1.76, HBA 5, HBD 3, PSA 113.6, QED 0.56
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(C)c3n2)CC1
InChIKey: WDXDUXXCVWPLGE-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 260.3, ALogP -0.52, HBA 7, HBD 0, PSA 67.15, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)NC3CCCc4ccccc43)n2)cc1
InChIKey: KLRATFSBDNMNMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.42, ALogP 2.84, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): Cc1nc(C)c2c(O)cc(-c3ccccc3)nc2n1
InChIKey: WSWKTGGWKWOTTN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.29, ALogP 3.01, HBA 4, HBD 1, PSA 58.9, QED 0.72
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1cc2c(Cl)nc3ccc(C)cc3c2s1
InChIKey: ZDNDGLQFFFAYAY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.34, ALogP 6.63, HBA 4, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1cccc(OC)c1OC
InChIKey: WBGQNXNTMIHTOU-DHZHZOJOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.47, ALogP 2.98, HBA 6, HBD 1, PSA 86.33, QED 0.65
Compound (SMILES): O=C(NCCCn1ccnc1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: GVGZEYSNZDPYAB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.47, ALogP 1.63, HBA 5, HBD 1, PSA 84.3, QED 0.72
Compound (SMILES): Cc1cccn2c(=O)nc(SCC(=O)N3CCC(C)CC3)nc12
InChIKey: LUEXODREPNSJQH-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 332.43, ALogP 1.75, HBA 6, HBD 0, PSA 67.57, QED 0.8
Compound (SMILES): O=S(=O)(Cl)c1ccccc1
InChIKey: CSKNSYBAZOQPLR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 176.62, ALogP 1.61, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1ccc(N(CC(O)Cn2c(C)nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: DINSBPGJMCGVAB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 465.58, ALogP 3.92, HBA 6, HBD 1, PSA 84.66, QED 0.43
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: BWGMZIBVLUMQGX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.46, ALogP 3.56, HBA 3, HBD 0, PSA 36.44, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1
InChIKey: SOZKGUMLCRCAIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 1.66, HBA 5, HBD 3, PSA 100.55, QED 0.68
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: FDURXUVXOMFVEE-MDZDMXLPSA-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 454.83, ALogP 4.01, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): O=C(Nc1cc(O)nc(O)n1)c1cccc(Br)c1
InChIKey: UGLSIBHPOIMFEZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.11, ALogP 1.9, HBA 5, HBD 3, PSA 95.34, QED 0.79
Compound (SMILES): COc1ccc(-c2cnn3c(C)cc(C)nc23)cc1OC
InChIKey: DUZZZBSTZJDBMZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 283.33, ALogP 3.03, HBA 5, HBD 0, PSA 48.65, QED 0.74
Compound (SMILES): CCCC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(c3cccc(Cl)c3)C(=O)C21
InChIKey: NKFNYMLSWOYBRB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.87, ALogP 3.12, HBA 5, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIKey: PJDZTGNRJOUUCF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.36, ALogP 4.94, HBA 6, HBD 1, PSA 81.7, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1C
InChIKey: BNFGKZMBPNQSAH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.35, ALogP 3.65, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIKey: IZJOMOXYSOKWMZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.3, ALogP 2.47, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)NCc1ccccc1
InChIKey: IFRNCPCEYVINIK-CMDGGOBGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 291.3, ALogP 0.97, HBA 5, HBD 1, PSA 81.7, QED 0.6
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: QVGPTFJVVDPZLT-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 357.91, ALogP 2.5, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)oc2nc(C)nc(N3CCN(c4ccccc4F)CC3)c12
InChIKey: UALSYKOMKHFJRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.44, ALogP 3.48, HBA 7, HBD 0, PSA 71.7, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)CSc2nc3ccccc3s2)cc1
InChIKey: AOMLKAXUFBNUAQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.51, ALogP 3.49, HBA 6, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): CC(Sc1nnc(CNC(=O)c2ccco2)n1C)C(=O)Nc1nccs1
InChIKey: AISLZGBOFVIXLL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.47, ALogP 1.91, HBA 9, HBD 2, PSA 114.94, QED 0.59
Compound (SMILES): Cc1nnsc1-c1onc(C)c1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: SUWLUEUYSRLBST-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.23, ALogP 4.37, HBA 6, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): CCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21
InChIKey: RQRZNPFREUJHFQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.33, ALogP 3.45, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): CC(C)(C)[S+]([O-])c1cccs1
InChIKey: YKDMLEGAOSGYBZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 188.32, ALogP 2.65, HBA 2, HBD 0, PSA 23.06, QED 0.62
Compound (SMILES): Cc1cccc(N=C(S)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1C
InChIKey: PVFCLBJJZBKTNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.49, ALogP 4.95, HBA 2, HBD 1, PSA 32.67, QED 0.36
Compound (SMILES): Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1c(F)cccc1F
InChIKey: ZMQBSFHEVYKYRW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.7, ALogP 3.68, HBA 5, HBD 0, PSA 52.71, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2N(O)N1c1cc(-c2cccc(Cl)c2)no1
InChIKey: QAIWDUVAMGXTMG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.74, ALogP 4.16, HBA 5, HBD 2, PSA 81.84, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)c2ccco2)cc1OC
InChIKey: FFTMSDLPYLNMKX-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.28, ALogP 5.17, HBA 6, HBD 0, PSA 74.97, QED 0.21
Compound (SMILES): CCC1(C)CC(C(=N)S)CCO1
InChIKey: NHIYLBXZECILLA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 187.31, ALogP 2.49, HBA 2, HBD 2, PSA 33.08, QED 0.39
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NN1CCN(C)CC1
InChIKey: ICPIUIDUNFCMSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.34, ALogP 0.76, HBA 5, HBD 2, PSA 73.91, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)NCc1cccs1
InChIKey: XMUFSESFMGPRMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.38, ALogP 2.48, HBA 6, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1F)NC1CCCc2ccccc21
InChIKey: JAOPFNJJRDGNBZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.33, ALogP 4.02, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C1OCc2cccc3cccc1c23
InChIKey: UKOVZLWSUZKTRL-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 184.19, ALogP 2.51, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2N)C1
InChIKey: OTXAFOILXFABSQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.43, ALogP 3.43, HBA 5, HBD 1, PSA 78.62, QED 0.66
Compound (SMILES): CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CC(=O)Nc2ccccc2)C1
InChIKey: CEJRHTIDARHMDI-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 539.01, ALogP 4.02, HBA 8, HBD 1, PSA 102.64, QED 0.41
Compound (SMILES): O=C(NCc1ccoc1)c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIKey: MYBWDNLYBPQXFY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.79, ALogP 4.12, HBA 3, HBD 2, PSA 71.34, QED 0.72
Compound (SMILES): O=C1NC(=O)C(C(CC(=O)c2ccccc2)c2ccccc2)C(=O)N1
InChIKey: QBEYZVJEVWEIGD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.35, ALogP 2.03, HBA 4, HBD 2, PSA 92.34, QED 0.65