lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1
InChIKey: OCDVAFJSJKBAEU-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.38, ALogP 3.3, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)c1O
InChIKey: MTAUNVGSPWPEJS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.42, ALogP 2.76, HBA 6, HBD 1, PSA 61.72, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2c(s1)CCCCC2
InChIKey: ANWCNDRNAYPPTO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.49, ALogP 4.11, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NCc4ccco4)cc32)cc1
InChIKey: BTAYGIPYUQMYEI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.5, ALogP 4.63, HBA 4, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): [N-]=[N+]=NCc1cn2cccnc2n1
InChIKey: DOQHANASDOULKX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 174.17, ALogP 1.54, HBA 4, HBD 0, PSA 78.95, QED 0.39
Compound (SMILES): CCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21
InChIKey: VZKHTRXDEONOTJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 3.61, HBA 7, HBD 2, PSA 97.63, QED 0.62
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1
InChIKey: PWCMZCSGGQBVFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 433.55, ALogP 4.49, HBA 6, HBD 0, PSA 56.59, QED 0.47
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)C1
InChIKey: FTZLPFMJGUEJMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.49, ALogP 4.63, HBA 4, HBD 0, PSA 59.5, QED 0.6
Compound (SMILES): COCCn1nnnc1C(c1cc(OC)ccc1OC)N1CCc2ccccc2C1.Cl
InChIKey: OZJCNFPICMCJKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.49, ALogP 2.48, HBA 8, HBD 0, PSA 74.53, QED 0.57
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIKey: KHTYTECZYNVANU-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 286.42, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: UJYGDMFEEDNVBF-OGGGUQDZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 561.68, ALogP 2.04, HBA 6, HBD 3, PSA 118.21, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccccc2F)CC1
InChIKey: BQXJUUKVIURCHV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 400.5, ALogP 4.92, HBA 3, HBD 1, PSA 35.16, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)N2CCCC(C)C2)cc1
InChIKey: MMGYTUWHYJZNRZ-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 247.34, ALogP 2.5, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)NC1CCCCC1
InChIKey: NCJXXYNWBWUQRU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.59, ALogP 3.9, HBA 6, HBD 2, PSA 87.16, QED 0.63
Compound (SMILES): O=C(c1ccccc1)c1nc2ccccc2n(CCCn2c(=O)c(C(=O)c3ccccc3)nc3ccccc32)c1=O
InChIKey: CFDOQTIPQHISNH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 540.58, ALogP 4.66, HBA 8, HBD 0, PSA 103.92, QED 0.26
Compound (SMILES): Cc1ccc(NC(S)=NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: FQJSUNDICFQRTC-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 339.51, ALogP 4.36, HBA 2, HBD 2, PSA 27.63, QED 0.49
Compound (SMILES): O=C(O)CSc1ccc2ccccc2n1
InChIKey: WOZJGFBFMIWEGN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.26, ALogP 2.41, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CCOC(=O)C(C)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1
InChIKey: OACRKUQJSHASPK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.53, ALogP 5.14, HBA 7, HBD 0, PSA 66.24, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1
InChIKey: KAWKPAVTMSYYPF-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 433.38, ALogP 4.16, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NC(=Nc1ccccc1)Nc1nc(C)cc(C)n1
InChIKey: XHZHPTPSXNGEOO-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 375.43, ALogP 3.63, HBA 5, HBD 2, PSA 88.5, QED 0.54
Compound (SMILES): O=C1CCCc2nc(N3CCN(Cc4ccccc4)CC3)ncc21
InChIKey: FQDOFDZMBRWBRP-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 322.41, ALogP 2.32, HBA 5, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): Cc1ccn2cc(C(=O)Nc3nnc(C)s3)nc2c1
InChIKey: CUOSTQQEYFMLTF-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 273.32, ALogP 2.05, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: JOIINOBFYUEJGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 374.46, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CC(C)COc1ccc(C(=O)OCCN2CCOCC2)c(O)c1.Cl
InChIKey: MXZYIMFCSBQENZ-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 323.39, ALogP 1.92, HBA 6, HBD 1, PSA 68.23, QED 0.77
Compound (SMILES): CC(C)(C)c1ccccc1OCCCCCn1ccnc1
InChIKey: DXTBDOXWSNJKQQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 286.42, ALogP 4.43, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): Cc1cccc(-n2c(=O)cc(N3CCN(c4ccc(F)cc4)CC3)[nH]c2=O)c1
InChIKey: OTCAXGYRBJDJKO-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 380.42, ALogP 2.3, HBA 5, HBD 1, PSA 61.34, QED 0.76
Compound (SMILES): COc1ccc(NC2CCCN(Cc3cccc4cnccc34)C2)cc1OC
InChIKey: KUIGPSWIVPXNAY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 377.49, ALogP 4.33, HBA 5, HBD 1, PSA 46.62, QED 0.69
Compound (SMILES): Cc1[nH]c(C)c(C(=O)O)c1CNC1CCCCC1C
InChIKey: NUOHPMZIMVCBRT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.37, ALogP 3, HBA 2, HBD 3, PSA 65.12, QED 0.78
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)NC1CCS(=O)(=O)C1
InChIKey: IAGXHNYRCPLJRS-WDZFZDKYSA-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 386.48, ALogP 0.78, HBA 7, HBD 1, PSA 96.69, QED 0.6
Compound (SMILES): CCN1CCC(=NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIKey: KQZJUMFGDVIUGV-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 304.35, ALogP 2.1, HBA 5, HBD 1, PSA 87.84, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2C)CC1
InChIKey: MNYIBWQTKOAZSX-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 425.49, ALogP 2.93, HBA 5, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): COc1ccc2c3nc4ccccc4c-3c(O)oc2c1
InChIKey: XCJRYXGJPIIDGN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 265.27, ALogP 3.8, HBA 4, HBD 1, PSA 55.49, QED 0.57
Compound (SMILES): S=C(NN=C1CCCCCC1)Nc1ccc(Cl)cc1
InChIKey: CYWMDFAMEJLWPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.84, ALogP 4.34, HBA 2, HBD 2, PSA 36.42, QED 0.48
Compound (SMILES): CCC(C)NC(=O)CSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccccc1
InChIKey: ISGGFSXPQVLLIB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.64, ALogP 4.63, HBA 9, HBD 1, PSA 82.06, QED 0.22
Compound (SMILES): COc1ccc(OCc2cc(C(=O)N(C)C3CCOCC3)no2)c2ccccc12
InChIKey: GOQOYXVMIZOZKW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.44, ALogP 3.67, HBA 6, HBD 0, PSA 74.03, QED 0.63
Compound (SMILES): Cc1ccc(C2(CCNS(=O)(=O)c3ccc(C)cc3)CCOC(C(C)C)C2)cc1
InChIKey: IDNUCAKYMLCODK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.6, ALogP 4.74, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(C2CC2)nc1N
InChIKey: NQFIMEZPUWWZCY-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 235.29, ALogP 3.08, HBA 3, HBD 1, PSA 62.7, QED 0.87
Compound (SMILES): N#Cc1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: DUXNENMPJMNQQD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.35, ALogP 3.4, HBA 2, HBD 3, PSA 80.71, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: HRCGYOMMRJMLOD-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 435.53, ALogP 1.84, HBA 6, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): O=C(NNC(=S)NC(=O)c1sc2ccccc2c1Cl)c1ccc(Cl)cc1
InChIKey: QUMWUTSCZKKHAN-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 424.33, ALogP 4.16, HBA 4, HBD 3, PSA 70.23, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)o1
InChIKey: CCIPNZUEBQZXPS-FMIVXFBMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.4, ALogP 3.57, HBA 5, HBD 0, PSA 53.76, QED 0.78
Compound (SMILES): CC(C)Cc1n[nH]c(SCC(=O)NCc2ccccc2)n1
InChIKey: FRIDFFUGBPNNEC-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 304.42, ALogP 2.41, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CC(C)(C)NC2(C)C
InChIKey: RGCGPFQSEOUBKU-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.57, ALogP 4.73, HBA 6, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccncc2)o1
InChIKey: KWRYENKPDGHCHL-SNAWJCMRSA-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 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CC(C)C(C(=O)NCC1CCCO1)N(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1
InChIKey: OHCILMZKVZAIAZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.57, ALogP 2.05, HBA 6, HBD 2, PSA 117.95, QED 0.49
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1N1CCCCC1)OCCO3
InChIKey: JQYBHRWSTHGKGJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.34, ALogP 2.87, HBA 5, HBD 0, PSA 58.38, QED 0.81
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)s1
InChIKey: IYUZEDMXXAZNIV-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 415.53, ALogP 3.52, HBA 5, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1Cl
InChIKey: HNDWHMKTONQBSA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.04, ALogP 5.27, HBA 3, HBD 1, PSA 27.74, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)c1nc2ccccc2s1
InChIKey: PXTAJVIEGSLZIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 3.23, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIKey: ZWZZAIYNBYNOON-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.26, ALogP 3.75, HBA 3, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): O=C(N/C(=C/c1ccco1)C(=O)N1CCc2ccccc21)c1ccco1
InChIKey: LCJLFCVHUCNYJO-DTQAZKPQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.36, ALogP 3.23, HBA 4, HBD 1, PSA 75.69, QED 0.73
Compound (SMILES): CCCc1nc2sc3c(c2c(=O)n1NC(=O)CCCl)CCCC3
InChIKey: XUJDJZIGYHRPJP-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 353.88, ALogP 2.99, HBA 5, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): CCN1CCSc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc21
InChIKey: LZKPGIIAYBSCNR-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 355.46, ALogP 3.83, HBA 4, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): COC(=O)c1c(C)oc(C)c1S(=O)(=O)N(C)C1CCCCC1
InChIKey: BEJXLDDQXVJBPY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.42, ALogP 2.64, HBA 5, HBD 0, PSA 76.82, QED 0.79
Compound (SMILES): O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)NCc1ccco1
InChIKey: KWALMHOWUZIUQB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.5, ALogP 3.22, HBA 8, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): N#Cc1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: FOYROMPKTPHPBS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.4, ALogP 1.76, HBA 7, HBD 1, PSA 92.99, QED 0.78
Compound (SMILES): CC1=CC2=NCC(O)CN2C=C1.Cl
InChIKey: WTPQZCOENRCBAB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 164.21, ALogP 0.54, HBA 3, HBD 1, PSA 35.83, QED 0.57
Compound (SMILES): N=C(CSc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ARHUQTPRUKXVDG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.3, ALogP 4.04, HBA 4, HBD 2, PSA 70.02, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(NC(C)=O)c(N=Nc2ccccc2)cc1C
InChIKey: HIHRCFQELOGNSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.36, ALogP 4.33, HBA 4, HBD 2, PSA 82.92, QED 0.82
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: FRDRESZVTLTYPU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 477.59, ALogP 3.1, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIKey: FETZSUNHADXWSJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 311.38, ALogP 2.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): COc1cc2cc3c(N)c(C(=O)NCc4ccco4)sc3nc2cc1OC
InChIKey: WAANUEYASRSDIK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.43, ALogP 3.57, HBA 7, HBD 2, PSA 99.61, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(CC(O)c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: KQXOPNIVJXZMNV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.35, ALogP 1.49, HBA 4, HBD 1, PSA 53.01, QED 0.91
Compound (SMILES): Cc1ccc(OP(=O)(Nc2ccccn2)Oc2ccc(C)cc2)cc1
InChIKey: YGWSCKOJKGLVRO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.35, ALogP 5.38, HBA 4, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): CSc1nc2nc(C(F)(F)F)cc(-c3ccccc3)n2n1
InChIKey: JUIOZGLJKQGEPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.3, ALogP 3.53, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): CCCCCC1CCC(C(=O)NN=C(S)NCC)CC1
InChIKey: ZUXMXDANWVWPIO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.48, ALogP 3.3, HBA 2, HBD 3, PSA 53.49, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)CSc1ccc(C(C)(C)C)cc1
InChIKey: KKEWIDFBUJMVKG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.45, ALogP 3.99, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccc(C(C#N)N2N=C(C)CC2(C)C)cc1
InChIKey: OLHVVELHLNIYFC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 257.34, ALogP 3.12, HBA 4, HBD 0, PSA 48.62, QED 0.84
Compound (SMILES): CC(=O)N1N=C(c2ccc(Cl)cc2)OC1c1cccc([N+](=O)[O-])c1
InChIKey: PRZJAGSJLBKGJG-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 345.74, ALogP 3.49, HBA 5, HBD 0, PSA 85.04, QED 0.63
Compound (SMILES): COc1ccc(CCN(C)C2CCCN(C(=O)Cn3cccn3)C2)cc1OC
InChIKey: YLIYCJIJYIIZDN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 2.07, HBA 6, HBD 0, PSA 59.83, QED 0.7
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)C2CC2c2ccc(C)cc2)cc1
InChIKey: LLWBZGOISSXWHX-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 339.46, ALogP 3.84, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): Cc1cc(C)c(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)c(C)c1
InChIKey: WPDMEFWAQAVSRL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.54, ALogP 3.91, HBA 8, HBD 2, PSA 105.82, QED 0.43
Compound (SMILES): Brc1ccc(-c2nnc3n2-c2ccccc2CC3)cc1
InChIKey: LHXFIQHRMLNJCH-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 326.2, ALogP 3.8, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc2nccnc2c1
InChIKey: RBWDIAQASDAEAH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.34, ALogP 3.06, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
InChIKey: VNYHLDLRFVGDTB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.53, ALogP 3.77, HBA 6, HBD 1, PSA 84.3, QED 0.37
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1OC
InChIKey: BVOGXQWACQAESR-SOFGYWHQSA-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 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.62
Compound (SMILES): COc1ccc(Cn2c(-c3ccco3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: YHWVMPKNHGMHDI-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 413.43, ALogP 3.57, HBA 7, HBD 0, PSA 79.26, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: GYQNAWQXJLQUAF-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 392.44, ALogP 4.43, HBA 7, HBD 1, PSA 94.05, QED 0.49
Compound (SMILES): Cn1c(S)nnc1CNc1cccc(C(F)(F)F)c1
InChIKey: LAWOAUWGLXCUNZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.3, ALogP 2.73, HBA 5, HBD 2, PSA 42.74, QED 0.85
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NC3CCCc4ccccc43)n2N)cc1
InChIKey: FZILIBZOSJRPQV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.52, ALogP 3.25, HBA 6, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)c1csc2c1CCCC2
InChIKey: QBHHZEKWCLFDFS-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 261.35, ALogP 3.15, HBA 3, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: RLXVZUCZLUPPLJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.51, ALogP 4.19, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)c(C)n2C.[I-]
InChIKey: JOPPBFIFHXQQTP-UHFFFAOYSA-M
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 277.39, ALogP 3.79, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COC(=O)CCCCCCCCC(O)C[N+]1(C)CCOCC1.[I-]
InChIKey: PVYXYWLAJISDLF-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 316.46, ALogP 2.12, HBA 4, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): Cc1ccc2cc(CCNC(=O)C(C)(C)C)c(O)nc2c1
InChIKey: JZFCEVYNDROJTG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.38, ALogP 2.95, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): COc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: DHZNOEONHMHDQZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 230.29, ALogP 3.07, HBA 4, HBD 0, PSA 26.53, QED 0.68
Compound (SMILES): Cc1cccc(N(C(=O)c2ccc(CN3CCOCC3)o2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)c1
InChIKey: NBJITUZKTYSCNS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 507.61, ALogP 4.86, HBA 5, HBD 1, PSA 75.02, QED 0.49
Compound (SMILES): O=S1(=O)N=C(Nc2ccc(N3CCOCC3)c(Cl)c2)c2ccccc21
InChIKey: SSFYSXUBOLEKJB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.85, ALogP 2.74, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCC2CCCO2)cc1C
InChIKey: PYZIDWPZOSFCCP-UNOMPAQXSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.43, ALogP 2.96, HBA 4, HBD 2, PSA 80.57, QED 0.77
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: GCTQYBYRHOWYIH-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.48, ALogP 2.3, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): Cc1nn2c(NCc3ccccn3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: GHODFTLMWOCFDA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 371.49, ALogP 5.01, HBA 5, HBD 1, PSA 55.11, QED 0.55