lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)NCc2ccc(OC)cc2)c1C
InChIKey: FLYACUGSFITZMS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 2.75, HBA 4, HBD 2, PSA 80.42, QED 0.8
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: GJRSNEDCGWWUBJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.41, ALogP 2.42, HBA 7, HBD 1, PSA 111.39, QED 0.67
Compound (SMILES): COC(=O)/C(=C/c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-]
InChIKey: VWZJEAFCNMYSKX-QPEQYQDCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 288.26, ALogP 2.09, HBA 6, HBD 0, PSA 91.44, QED 0.37
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCO2.Cl
InChIKey: COBAIEMTIFPPKM-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 449.43, ALogP 3.4, HBA 6, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): C=C(C)CN=C(S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VZHVRBLJETVDGX-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 319.35, ALogP 3.73, HBA 5, HBD 3, PSA 116.24, QED 0.15
Compound (SMILES): Cc1cc(O)c(C(=O)Nc2cccc(Cl)c2)c(=O)n1C
InChIKey: BLVTULIVOOVJID-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 292.72, ALogP 2.31, HBA 4, HBD 2, PSA 71.33, QED 0.89
Compound (SMILES): CSCCC(C(=O)NC1=NCCS1)N1C(=O)c2ccccc2C1=O
InChIKey: CSWJWAUMOHBVKM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 17780 nM (pChEMBL 4.75)
Descriptors: MW 363.46, ALogP 1.62, HBA 6, HBD 1, PSA 78.84, QED 0.8
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: FLPZYUPNJFXEPM-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.33, ALogP 3.52, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Fc1ccccc1CN=C(S)NC1CCCCC1
InChIKey: HJLIKOHENABMCT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.38, ALogP 3.53, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1ccncc1
InChIKey: NVCGMWMNCPYAHY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.26, ALogP -0.34, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): C=CCn1c(=O)c(C(=O)Nc2cccnc2)c(O)c2ccccc21
InChIKey: STIOQQLLDQRYOQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.34, ALogP 2.54, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1
InChIKey: IERSTYASGPBJOH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 272.1, ALogP 2.36, HBA 4, HBD 2, PSA 71.84, QED 0.88
Compound (SMILES): CCCCOC(=O)C(C)Nc1nnc(S)nc1O
InChIKey: BCYKHYUBEZWCKP-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 272.33, ALogP 1.01, HBA 8, HBD 3, PSA 97.23, QED 0.4
Compound (SMILES): O=C(COc1c(Br)cc(Br)c2cccnc12)Nc1ccccc1F
InChIKey: JRINBDVJWPGPPL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.09, ALogP 4.92, HBA 3, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): Cc1nc(SCc2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])[nH]1
InChIKey: KXYCTXGJIAIUDC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.29, ALogP 2.53, HBA 7, HBD 2, PSA 135.19, QED 0.49
Compound (SMILES): Cc1ccnc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: GPIRZTDUZZSLJU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29916 nM (pChEMBL 4.52400016784668)
Descriptors: MW 271.28, ALogP 2.76, HBA 4, HBD 2, PSA 72.48, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: MKCPRRAGYRSZSW-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 473.51, ALogP 1.49, HBA 7, HBD 1, PSA 130.16, QED 0.43
Compound (SMILES): COc1cc(CN(C)CCc2ccccn2)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: BQZSUSGTFBDQJL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.4, ALogP 2.78, HBA 5, HBD 0, PSA 43.82, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NCCN3CCCC3)cc2)cc1
InChIKey: FTFFGSFIZWGJIM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.45, ALogP 2.64, HBA 5, HBD 1, PSA 92.55, QED 0.59
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cncc(Br)c1
InChIKey: UNFNSXQZQLNUTC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 321.13, ALogP 2.83, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3)o2)c(Cl)c1
InChIKey: CCNNEJPCNXRSQA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21
InChIKey: QLAVCESZOIGIIB-OQLLNIDSSA-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 249.32, ALogP 3.27, HBA 3, HBD 0, PSA 50.82, QED 0.72
Compound (SMILES): COc1ccccc1/C=C/c1nc(C#N)c(N(C)C)o1
InChIKey: FHGZSFSLFQOTNM-CMDGGOBGSA-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 269.3, ALogP 2.79, HBA 5, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): Cc1cc(C)n2ncc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: UYRSGEMAVXKNAN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified Non-mutant Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.19, ALogP 3.91, HBA 4, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): CCOC(=O)c1nc(-c2ccccc2)oc1N(C)C
InChIKey: CTZCXFROIRCUCQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 260.29, ALogP 2.58, HBA 5, HBD 0, PSA 55.57, QED 0.79
Compound (SMILES): O=C(NCCSc1ccccc1)c1ccccc1
InChIKey: DTZYZGPKFQRWFG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.36, ALogP 3.21, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCO
InChIKey: KFHUICCRGOQGNG-YDNXMHBPSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  527.84 nM (pChEMBL 6.2769999504089355)
Descriptors: MW 434.45, ALogP 2.14, HBA 5, HBD 2, PSA 119.78, QED 0.47
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Cl)c(N)c2)cc1Br
InChIKey: AAOZEEQGRPIIKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.67, ALogP 3.49, HBA 4, HBD 2, PSA 81.42, QED 0.78
Compound (SMILES): COc1ccccc1/C=C/C=C1/N=C(/C=C/c2ccc(Cl)cc2)OC1=O
InChIKey: WWOXPBKTIHRVCV-ISNHSJIUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.82, ALogP 4.91, HBA 4, HBD 0, PSA 47.89, QED 0.56
Compound (SMILES): Nc1c(C(=O)NCC2CCCO2)sc(=S)n1-c1ccccc1
InChIKey: HIZMHZJVBVKXFK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.45, ALogP 2.76, HBA 6, HBD 2, PSA 69.28, QED 0.84
Compound (SMILES): O=C(Oc1ccccc1N1C(=O)CCC1=O)c1ccco1
InChIKey: MVPCAZWJUWECLZ-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 285.25, ALogP 2.15, HBA 5, HBD 0, PSA 76.82, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(Nc2ccccc2Cl)nc1C.O=C(O)C(=O)O
InChIKey: PKPFLRGUVQYXLB-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 296.78, ALogP 4.03, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCCn1c(-c2cccnc2O)nc2cc(C)c(C)cc21
InChIKey: KLBOPMHPTPLEGD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 3.83, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(C(C(=O)O)c2ccccc2)C1=O
InChIKey: LAVUPXNADVCYTE-PTNGSMBKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  39080 nM (pChEMBL 4.4079999923706055)
Descriptors: MW 385.47, ALogP 3.72, HBA 5, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1
InChIKey: KCEWLHBSIZVCNI-OVCLIPMQSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 64970 nM (pChEMBL 4.190000057220459)
Descriptors: MW 499.27, ALogP 3.88, HBA 6, HBD 3, PSA 127.1, QED 0.44
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NC1CCS(=O)(=O)C1
InChIKey: AYJRHSNNQGXGQX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.51, ALogP 2.42, HBA 7, HBD 1, PSA 102.43, QED 0.62
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc2nc(C)sc2c1
InChIKey: OCGQKYGAVQDWEE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 313.38, ALogP 3.65, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CCOc1ncccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CLHCXXPJROCMEN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.37, ALogP 2.86, HBA 5, HBD 0, PSA 58.56, QED 0.82
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)C(=O)N1CCOCC1
InChIKey: BGPYBZJRHOPZNC-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 30720 nM (pChEMBL 4.510000228881836)
Descriptors: MW 324.36, ALogP 0.73, HBA 5, HBD 2, PSA 95.94, QED 0.78
Compound (SMILES): CSC1=NCCN1C(=O)c1c(F)cccc1F
InChIKey: ZCGCNPAEOOOHCY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.28, ALogP 2.14, HBA 3, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccccc3)oc2n1
InChIKey: XZMKCHCODYEMPF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.3, ALogP 3.26, HBA 4, HBD 1, PSA 69.12, QED 0.72
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C\c2cnn(-c3ccccc3)c2)C1=O
InChIKey: KGCBQYUEMURHIF-LFIBNONCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.38, ALogP 2.55, HBA 6, HBD 1, PSA 93.53, QED 0.55
Compound (SMILES): CCNC(S)=Nc1cc(OCC)c(NC(=O)c2ccco2)cc1OCC
InChIKey: IUHXYVBJKVKHQR-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 377.47, ALogP 3.86, HBA 5, HBD 3, PSA 85.09, QED 0.37
Compound (SMILES): CCC1CCCCN1C(=O)CCCOc1ccccc1
InChIKey: CQKLCOSRPQDKNC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.39, ALogP 3.64, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): O=C1CC(/C=C/c2ccc(Cl)cc2)=Nc2ccccc2N1
InChIKey: RLEJJFDCZLNWMA-JXMROGBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.76, ALogP 4.47, HBA 2, HBD 1, PSA 41.46, QED 0.87
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)CC1
InChIKey: IVOFWPFZNOYPMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 35338.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.53, ALogP 3, HBA 8, HBD 1, PSA 89.35, QED 0.61
Compound (SMILES): Cc1cc2ncn(C(=O)N3CCC(C)CC3)c2cc1C
InChIKey: VOWBZMVBYGELAY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.36, ALogP 3.35, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1ccccc1
InChIKey: DTPDDIJVYCLWMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.52, ALogP 3.58, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): O=C1N(c2ccc(Cl)c(Cl)c2)CN(Cc2ccccc2)CN1n1cnnc1
InChIKey: FZLNFCHFHXEVEQ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.27, ALogP 3.58, HBA 5, HBD 0, PSA 57.5, QED 0.67
Compound (SMILES): O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1
InChIKey: QQDINDBWSFREOA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.46, ALogP 2.5, HBA 5, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): CC1=NN(C(=Nc2ccc(C(C)(C)C)cc2)Nc2nnc(C)s2)[C@H](c2ccc(C)cc2)S1
InChIKey: UHJNABPQRDPAJY-NRFANRHFSA-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 464.66, ALogP 6.63, HBA 6, HBD 1, PSA 65.77, QED 0.35
Compound (SMILES): CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1Cl
InChIKey: GADNKVJBROSOAU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.87, ALogP 4.14, HBA 6, HBD 2, PSA 118.41, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)Nc2cccs2)cc1OC
InChIKey: HSFMDHMROUNHNQ-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 292.36, ALogP 3.09, HBA 4, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: OWFJEUOLFWDDLQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 315.35, ALogP 2.02, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): COc1ccc(OCC(=O)NNc2nc3ccccc3s2)cc1
InChIKey: SFKZPOSFNNVBOR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.38, ALogP 2.83, HBA 6, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)c1ccc(OC)cc1
InChIKey: ACLIHVLZFWCPMC-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.39, ALogP 2.38, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCN=C(S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KRPMUBGPEDASCB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.38, ALogP 2.02, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: ZLWQGNABQLEYHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.57, ALogP 5.3, HBA 4, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1Cc1ccc(F)cc1
InChIKey: LLNJUQCJFCJEPC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.09, ALogP 2.74, HBA 3, HBD 0, PSA 34.89, QED 0.84
Compound (SMILES): O=C(Nc1c(F)c(F)c(F)c(F)c1F)NC1CCCCC1
InChIKey: PPYAPWIGPKXOQI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.25, ALogP 3.84, HBA 1, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCSCc1ccc(Cl)cc1Cl
InChIKey: FRYPKWXSGBJLBE-QPJJXVBHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.31, ALogP 4.96, HBA 4, HBD 1, PSA 72.24, QED 0.29
Compound (SMILES): Cc1ccc2cc3cc(C(=O)NCc4ccc5c(c4)OCO5)oc3nc2c1
InChIKey: KWWHBTCNWXQGEE-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 46540 nM (pChEMBL 4.329999923706055)
Descriptors: MW 360.37, ALogP 3.95, HBA 5, HBD 1, PSA 73.59, QED 0.6
Compound (SMILES): Cc1ccc(Cn2cnc3ccccc32)cc1
InChIKey: VFOIZTXAWSHNLR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.29, ALogP 3.39, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C1CCCCC1
InChIKey: XZBRFMSSDZJOOT-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 332.83, ALogP 4.71, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccccc1
InChIKey: JYCUWNHNAURAJJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.52, ALogP 3.7, HBA 7, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): CC(C)(C)C1CCC(OCC(O)CN2CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: FODCZIWROSJUSI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.6, ALogP 3.79, HBA 4, HBD 1, PSA 35.94, QED 0.77
Compound (SMILES): COc1cc(/C=C2\SC(=N)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1O
InChIKey: HIWBRHNPKYABSM-CQRAXGMXSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.41, ALogP 3.19, HBA 8, HBD 2, PSA 101.31, QED 0.76
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCn3c(C)ccc3C)CC2)s1
InChIKey: UPNXYLWEWKAARE-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 432.59, ALogP 2.47, HBA 7, HBD 1, PSA 83.36, QED 0.66
Compound (SMILES): N#CC1=C(N)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1
InChIKey: KDQWWGMMRQXERG-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 291.31, ALogP 2.91, HBA 4, HBD 1, PSA 79.35, QED 0.94
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccc(Cl)cc1
InChIKey: XKXHFVMQJWWIPG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.79, ALogP 3.89, HBA 5, HBD 1, PSA 85.09, QED 0.76
Compound (SMILES): COCCN=C(S)N1CCC(c2nc(-c3ccc(N(C)C)cc3)no2)CC1
InChIKey: IMUVGKYUVQLSJZ-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 389.53, ALogP 2.91, HBA 6, HBD 1, PSA 66.99, QED 0.35
Compound (SMILES): O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCC1
InChIKey: UHOJYDWGFYKRCS-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 327.45, ALogP 3.44, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1cc(C)n(-c2nnc(NC34CC5CC(CC(C5)C3)C4)nn2)n1
InChIKey: MZJQFYGLAXOAGY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.42, ALogP 2.45, HBA 7, HBD 1, PSA 81.41, QED 0.93
Compound (SMILES): CC1CCN(C(c2ccc(N(C)C)cc2)c2nnnn2C(C)(C)C)CC1
InChIKey: SUCCGCXLAVVJOL-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 356.52, ALogP 3.32, HBA 6, HBD 0, PSA 50.08, QED 0.84
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: RRPDWGBBGQZAPA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc2ccccc2[nH]1
InChIKey: JVEQMBABDICSSR-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 273.34, ALogP 1.23, HBA 3, HBD 2, PSA 57.36, QED 0.88
Compound (SMILES): Cc1cccc(OP(=O)(Oc2ccccc2)OC(c2ccccc2)C(F)(F)F)c1
InChIKey: NJUYNBCHRXCGCK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.34, ALogP 6.88, HBA 4, HBD 0, PSA 44.76, QED 0.39
Compound (SMILES): Cc1ccccc1OCC(=O)O/N=C(\N)Cc1cccs1
InChIKey: XWDPSORFRKHYDR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.37, ALogP 2.49, HBA 5, HBD 1, PSA 73.91, QED 0.38
Compound (SMILES): COc1cccc(-c2nc(CCl)cs2)c1.Cl
InChIKey: VUCGEMXPLYXURP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.73, ALogP 3.56, HBA 3, HBD 0, PSA 22.12, QED 0.76
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/Nc3ccccc3-c3nnc(S)nc3O)c3ccccc3C2=O)n1
InChIKey: XQXKZOLPDGSRDO-QGOAFFKASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.53, ALogP 3.88, HBA 9, HBD 3, PSA 121.2, QED 0.23
Compound (SMILES): c1ccc2c(c1)OCC(c1nnc3sc(-c4cnccn4)nn13)O2
InChIKey: LGNWONICJIZQIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.35, ALogP 2.16, HBA 9, HBD 0, PSA 87.32, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)OCCO3)C1
InChIKey: VCBVMVVGWPAPOP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.4, ALogP 1.07, HBA 5, HBD 1, PSA 84.94, QED 0.89
Compound (SMILES): Cc1csc2ncc(C(=O)NC(C)c3ccccc3)c(=O)n12
InChIKey: NMZMGSFXGCZTEL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.38, ALogP 2.56, HBA 5, HBD 1, PSA 63.47, QED 0.81
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3nc(O)cc(C(=O)OC(C)C(=O)Nc4ccc([N+](=O)[O-])cc4)c3c2)c1
InChIKey: NAFFXJIRYIJLSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 550.55, ALogP 4.14, HBA 9, HBD 3, PSA 177.83, QED 0.17
Compound (SMILES): Cc1csc(NC(=O)c2ccc(N3CCCC3=O)cc2)n1
InChIKey: QZMBEWPNZAYGHO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.37, ALogP 2.83, HBA 4, HBD 1, PSA 62.3, QED 0.95
Compound (SMILES): CC1CN(CCc2ccccc2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1
InChIKey: NVJPEGACVLJJSJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 1.12, HBA 6, HBD 1, PSA 75.92, QED 0.78
Compound (SMILES): O=C(c1ccco1)c1coc2c1cc(O)c1ccccc12
InChIKey: VPBFJKVUERJIDN-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 278.26, ALogP 4.12, HBA 4, HBD 1, PSA 63.58, QED 0.56
Compound (SMILES): CCOc1ccc(CCNC(=O)c2oc3c(c2C)-c2n[nH]cc2CC3)cc1OCC
InChIKey: BRXUJTWLCXWMNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.49, ALogP 3.85, HBA 5, HBD 2, PSA 89.38, QED 0.59
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: ORRNBTKBERNSMC-VQHVLOKHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.35, ALogP 4.13, HBA 4, HBD 1, PSA 51.58, QED 0.79
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1Br
InChIKey: MIGIXLVGEOEQQU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 532.44, ALogP 1.87, HBA 6, HBD 1, PSA 113.09, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)c1cc(Cl)nnc1Cl
InChIKey: RGFWHRXRCDUWIP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.13, ALogP 3.04, HBA 4, HBD 1, PSA 64.11, QED 0.95
Compound (SMILES): CCC(c1nnnn1CCOC)N1CCN(Cc2ccccc2OC)CC1.Cl
InChIKey: IISHWQIMAWBUBV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.49, ALogP 1.6, HBA 8, HBD 0, PSA 68.54, QED 0.66