lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc(OC3CSC3)cc2)c1
InChIKey: KAYAWPLABMFDMK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.42, ALogP 3.45, HBA 5, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccccc21
InChIKey: ABKHXRBPKKSBDC-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 390.49, ALogP 5.75, HBA 5, HBD 0, PSA 46.34, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)C1CC1
InChIKey: TVPGMXPXAVIZLZ-FPYGCLRLSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.26, ALogP 1.17, HBA 4, HBD 2, PSA 101.34, QED 0.49
Compound (SMILES): S=C(Nc1cc(Cl)ccc1Cl)Nn1cnnc1
InChIKey: ZSVBLXKIRLSBQN-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 661.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 288.16, ALogP 2.53, HBA 4, HBD 2, PSA 54.77, QED 0.83
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)c2c[nH]c3ccccc23)ccc1OC(F)F
InChIKey: PTNDRLSWROUMRZ-VQHVLOKHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.37, ALogP 4.22, HBA 5, HBD 1, PSA 77.62, QED 0.35
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(O)CN3CCc4ccccc4C3)ccc12
InChIKey: UIPMSQJDVSMQLR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 2.9, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): C=CCNCCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: FJMPGIVVHINQIV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 281.4, ALogP 4.29, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): CCC1(CC)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21
InChIKey: MBCNBIJDGYZRSY-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 313.4, ALogP 2.46, HBA 4, HBD 3, PSA 78.01, QED 0.79
Compound (SMILES): CO[C@H]1OC[C@@]2(C)[C@@H]3C4=C(CN2C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@H](CO)[C@H]4CC[C@H]13
InChIKey: WEMWXXJMGGSPCU-YMTAWLFQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.58, ALogP 2.8, HBA 6, HBD 2, PSA 88.46, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIKey: BORDXKDWSFCTGB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.31, ALogP 2.01, HBA 2, HBD 1, PSA 42.21, QED 0.83
Compound (SMILES): O=C(CN1CCCC1)Nc1c(C(=O)C2CC2)oc2ccccc12
InChIKey: YZUFGQQROHMHEV-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 312.37, ALogP 3.06, HBA 4, HBD 1, PSA 62.55, QED 0.86
Compound (SMILES): CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@@H]5NC(=O)C(=C5O)C(=O)CC[C@@H]4C[C@@H]3[C@H]2C[C@H]1C
InChIKey: CZBTXCKFBGYGBV-BCKBVVFBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.65, ALogP 4.24, HBA 4, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): COc1ccc(CN2C3CCCC2CC(NC(=O)/C=C/c2ccccc2)C3)cc1
InChIKey: OVEFVKDQJZTAFY-NTCAYCPXSA-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 390.53, ALogP 4.41, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N(C)CCC3CCCCO3)no2)c1
InChIKey: XXURQWSSYQYSQF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.44, ALogP 3.29, HBA 6, HBD 0, PSA 74.03, QED 0.71
Compound (SMILES): Cc1cc(C)n(C(=O)c2cc3sccc3[nH]2)n1
InChIKey: AZNLQNPPZRNCAQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.31, ALogP 2.73, HBA 4, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): CCN1CCN(CC(O)COc2cccc(OC)c2)CC1.Cl
InChIKey: ICACHZRLZXEESV-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 294.4, ALogP 1.07, HBA 5, HBD 1, PSA 45.17, QED 0.81
Compound (SMILES): Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1-c1ccc(F)cc1
InChIKey: AOAAOGDROMWPAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.58, ALogP 4.37, HBA 9, HBD 0, PSA 82.15, QED 0.32
Compound (SMILES): CCC(=O)N1CCc2ccccc2C1C#N
InChIKey: LGQXFHDNYCTHHE-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 214.27, ALogP 2.05, HBA 2, HBD 0, PSA 44.1, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)CSC2=Nc3ccccc3N=C(c3ccc(F)cc3)C2)c1
InChIKey: AGNQTQWHLUHJMP-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 433.51, ALogP 5.76, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): CC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: SQOFVHPBOAQZCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.39, ALogP 4.69, HBA 4, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
InChIKey: ZDZYMZOUYRPVDT-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 366.34, ALogP 4.67, HBA 4, HBD 1, PSA 80.65, QED 0.53
Compound (SMILES): Oc1cc(Nc2ccc(N3CCCCC3)cc2)cc2cccnc12
InChIKey: YYEUSTZAMWSREH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 4.67, HBA 4, HBD 2, PSA 48.39, QED 0.74
Compound (SMILES): CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccco1
InChIKey: HATMKOAZJGQDDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.33, ALogP 3.01, HBA 8, HBD 0, PSA 99.88, QED 0.53
Compound (SMILES): CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1
InChIKey: OPLRPWWZHTYWOT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.47, ALogP 3.16, HBA 10, HBD 2, PSA 116.2, QED 0.46
Compound (SMILES): O=C(NNC1=Nc2ccccc2SC1)c1ccc(F)cc1
InChIKey: BOYCKPIBHFDBFH-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 6872 nM (pChEMBL 5.159999847412109)
Descriptors: MW 301.35, ALogP 2.9, HBA 4, HBD 2, PSA 53.49, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: VLNCBDSRYYVWNF-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 427.42, ALogP 4.49, HBA 7, HBD 0, PSA 104.33, QED 0.19
Compound (SMILES): CSc1ccc(CNC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1
InChIKey: QHIAWCIKCOEKSM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.64, ALogP 5.42, HBA 6, HBD 1, PSA 58.12, QED 0.52
Compound (SMILES): CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1
InChIKey: YIXSVNDMKQUQIX-JLHYYAGUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.3, ALogP 2.52, HBA 6, HBD 1, PSA 111.68, QED 0.38
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccc(C)cc4)c(=O)c3c2)cc1
InChIKey: GKCYFXLQWQRMBS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.57, ALogP 4.13, HBA 4, HBD 3, PSA 108.13, QED 0.37
Compound (SMILES): C=C(C)CSc1nnc(-c2ccc(OC)cc2)n1N
InChIKey: SXINVYPOCZBRJC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.37, ALogP 2.34, HBA 6, HBD 1, PSA 65.96, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1c(F)cccc1Cl
InChIKey: DYGYGSRIVNBSKX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.75, ALogP 4.34, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: OAFSUZYIMKSMMA-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 444.54, ALogP 1.96, HBA 7, HBD 1, PSA 103.7, QED 0.47
Compound (SMILES): Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1Cc1ccco1
InChIKey: YJPYBDXCBVFRAM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.44, ALogP 3.31, HBA 6, HBD 1, PSA 54.82, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C)oc3c(CN4CCCCC4C)c(O)ccc3c2=O)cc1OC
InChIKey: IINMZGISHVSUFF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.51, ALogP 4.87, HBA 6, HBD 1, PSA 72.14, QED 0.63
Compound (SMILES): O=C(CSC1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21)NNC(=O)c1ccc(Cl)cc1
InChIKey: HHKRTHXXCQAFHP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.9, ALogP 2.27, HBA 7, HBD 2, PSA 135.48, QED 0.52
Compound (SMILES): CCN(CCNCC(O)COCc1ccc(Cl)cc1)c1cccc(C)c1.O=C(O)C(=O)O
InChIKey: RJIMUZJGUCNAOJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.93, ALogP 3.64, HBA 4, HBD 2, PSA 44.73, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)[nH]2)cc1
InChIKey: ZQAMFEYNFDZGLP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.45, ALogP 3.41, HBA 6, HBD 2, PSA 96.97, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC
InChIKey: KMXSIRADIPEIHY-VQHVLOKHSA-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 375.45, ALogP 2.82, HBA 6, HBD 1, PSA 80.76, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1nc2ccccc2[nH]1
InChIKey: PVWSYJYPWVKTNG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.73, ALogP 3.4, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COCCNC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO
InChIKey: FBZAUAPFVPLIAY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.74, ALogP 0.79, HBA 6, HBD 2, PSA 89.27, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1c1ccccc1
InChIKey: MTFSFJBVNNSFCP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.75, ALogP 1.78, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(F)cc1
InChIKey: ZIVRNGFRXNNCNE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.46, ALogP 3.56, HBA 7, HBD 0, PSA 74.3, QED 0.61
Compound (SMILES): Cn1nnc(-c2ccc(OCc3ccccc3F)cc2)n1
InChIKey: HAYAWULVCBYAFP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.29, ALogP 2.6, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): COc1ccc(C(=O)/C=C/N2CCCCC2)cc1OC
InChIKey: MIFJWLSGHYEUFT-DHZHZOJOSA-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 275.35, ALogP 2.89, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C(=O)O)cc2)cc1
InChIKey: IDDMUDRPUWCPRK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.58, ALogP 3.92, HBA 7, HBD 2, PSA 101.29, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2C)c1
InChIKey: IQNWVDYWDNTISY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.39, ALogP 3.32, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(C)=O)cc1
InChIKey: BXRBHWLCPJIONN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.35, ALogP 3.3, HBA 5, HBD 0, PSA 85.04, QED 0.63
Compound (SMILES): CCOC(=O)c1nnsc1NC(=O)Nc1ccc(OC)cc1
InChIKey: ZSRKKSGXBWZQMB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.35, ALogP 2.37, HBA 7, HBD 2, PSA 102.44, QED 0.82
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: WJAAVOJLDMQLJC-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 384.86, ALogP 4.57, HBA 4, HBD 0, PSA 55.57, QED 0.66
Compound (SMILES): Cc1ccc(C2=NN3C(=O)c4ccccc4C3C2)cc1
InChIKey: AIPJVLYJNYNDQF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.31, ALogP 3.3, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): O=C(NCC1CCCO1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1
InChIKey: RXUXJWHMDLVEEM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.38, ALogP 3.78, HBA 5, HBD 2, PSA 76.12, QED 0.55
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: ZQBBGETVLPFVHV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.39, ALogP 5.35, HBA 3, HBD 1, PSA 37.81, QED 0.55
Compound (SMILES): N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21
InChIKey: TXRUXJOFYUIFMG-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.44, ALogP 1.24, HBA 9, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): Cc1cc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc12
InChIKey: KNIWGWSUNFXXNZ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.55, ALogP 4.46, HBA 6, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)CSc2nc(N)n(CC(=O)c3ccccc3)n2)c(C#N)c1C
InChIKey: PWUPOYJGWCHPDB-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 426.53, ALogP 3.02, HBA 9, HBD 2, PSA 126.69, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccco1
InChIKey: OSPHJMBEJMGAQA-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 317.35, ALogP 3.93, HBA 4, HBD 1, PSA 60.06, QED 0.62
Compound (SMILES): CCOC(=O)C1CSC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1
InChIKey: WLIWLLUJPSFLBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.38, ALogP 2.08, HBA 6, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)c1
InChIKey: QSUQWOBSLOFCHZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 460.58, ALogP 4.33, HBA 7, HBD 2, PSA 110.28, QED 0.44
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)N3CCCC3)c2C(N)=O)CO1
InChIKey: DGORKXSNXXTETL-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.43, ALogP 1.26, HBA 5, HBD 2, PSA 101.73, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(-c2csc(-c3cccnc3)n2)cc1)N1CCOCC1
InChIKey: SIUNNPDZIMVPSN-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 387.49, ALogP 2.89, HBA 6, HBD 0, PSA 72.39, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ccccc1N1CCCCC1)c1cccs1
InChIKey: ZAIZNMNRKPPKHF-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.46, ALogP 3.54, HBA 4, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C
InChIKey: OHNHXZXSADNGAV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 253.3, ALogP 2.38, HBA 4, HBD 1, PSA 68.39, QED 0.65
Compound (SMILES): COCCNC(=O)C(c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIKey: WJDHEANDPICURG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.52, ALogP 2.37, HBA 8, HBD 1, PSA 111.47, QED 0.35
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: DJDSAOCYFZVIHY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.83, ALogP 4.15, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc2ccccc12
InChIKey: VGSBOMKSYLFNPP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.35, ALogP 3.51, HBA 4, HBD 1, PSA 76.11, QED 0.92
Compound (SMILES): C=Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1
InChIKey: ZRVPBAXWJAVJLI-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 22166 nM (pChEMBL 4.650000095367432)
Descriptors: MW 432.57, ALogP 3.71, HBA 4, HBD 0, PSA 56.75, QED 0.7
Compound (SMILES): O=C(Cc1ccc2c(c1)OCCO2)c1c(O)cc(O)cc1O
InChIKey: PKOYQBUAMKAMST-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.28, ALogP 2, HBA 6, HBD 3, PSA 96.22, QED 0.75
Compound (SMILES): Brc1ccc(Cn2c(-c3cncs3)nc3ccccc32)cc1
InChIKey: KYELCDGRALFDAK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 370.27, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CC(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: ORVRPDRWMUXYIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.52, ALogP 4.5, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(N(C)Cc3ccco3)ncn2)cc1
InChIKey: QPTQJABBZLJFPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.4, ALogP 3.07, HBA 5, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)C(c1cccs1)N(C(=O)c1csnn1)C1CC1
InChIKey: RZLUNFHGFORIID-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.51, ALogP 3.26, HBA 6, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2c(C)nc(O)nc2O)c(OC)c1
InChIKey: ZROPANUUJPXYAB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.35, ALogP 1.01, HBA 8, HBD 3, PSA 130.87, QED 0.73
Compound (SMILES): CCN(C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1)c1ccc(C)c(C)c1
InChIKey: CZBRUASKMZDPAC-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 486.66, ALogP 4.45, HBA 6, HBD 1, PSA 92.26, QED 0.53
Compound (SMILES): CCOC(=O)/C=C1\SCC(=O)N1CC(=O)NC(C)c1ccc(F)cc1
InChIKey: CTYLKNBOKQHXTJ-PXNMLYILSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 366.41, ALogP 1.98, HBA 5, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCOc1ccc(N/C(C)=C\C(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: OBEVFGXAZSSFAG-OWBHPGMISA-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 339.39, ALogP 4.06, HBA 5, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CN=C(S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: XSPPTHHGMCKAKH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.32, ALogP 3.54, HBA 3, HBD 3, PSA 84.55, QED 0.42
Compound (SMILES): Cc1ccc(-n2cc(CN3CCN(C(=O)c4nc[nH]n4)CC3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: CZJAVMARPHYANN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.5, ALogP 3.06, HBA 6, HBD 1, PSA 82.94, QED 0.51
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1ccccc1F
InChIKey: DJJDXAQPIKUIFC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.28, ALogP 5.03, HBA 2, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: LDXJDMVAKXLIFS-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.88, ALogP 1.86, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1ccc2nc(N3CC(=O)Nc4ccccc43)nc(-c3ccccc3)c2c1
InChIKey: OGPYUNMPCVUPCS-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 366.42, ALogP 4.7, HBA 4, HBD 1, PSA 58.12, QED 0.56
Compound (SMILES): COc1ccc(-n2c(C)c(C(=O)O)c3cc(OC)c4ccccc4c32)cc1
InChIKey: CVFZGYCMLWPZBE-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 361.4, ALogP 4.81, HBA 4, HBD 1, PSA 60.69, QED 0.57
Compound (SMILES): CCCN(CCC)C(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIKey: QGIAVUQSFVCLRL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.49, ALogP 3.96, HBA 5, HBD 1, PSA 71.24, QED 0.63
Compound (SMILES): CC(C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)NCc1ccc(F)cc1
InChIKey: LGHWEYMIURUVDB-XZOQPEGZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 532.66, ALogP 3.22, HBA 5, HBD 2, PSA 108.05, QED 0.56
Compound (SMILES): CC1CC(C)CN(C(=O)CCNC(=O)c2ccccc2Cl)C1
InChIKey: YKXHFMRTLRAQCM-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 322.84, ALogP 2.96, HBA 2, HBD 1, PSA 49.41, QED 0.93