lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSc1nc(O)c2c3c(sc2n1)COC(C)(CC)C3
InChIKey: IIKKMZYVPBZJGE-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 310.44, ALogP 3.75, HBA 6, HBD 1, PSA 55.24, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCCCC1
InChIKey: JMNQKJJPIAHUFS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.2, ALogP 4.27, HBA 3, HBD 0, PSA 46.34, QED 0.83
Compound (SMILES): Clc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: JNMIKXBDUVAHDC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.79, ALogP 4.52, HBA 6, HBD 1, PSA 60.68, QED 0.58
Compound (SMILES): CC(OC(=O)c1ccccc1Br)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: WPACZVNEZPGBQX-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 476.31, ALogP 4.66, HBA 7, HBD 1, PSA 111.43, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C=O)CCCN=C(N)N
InChIKey: SDNYTAYICBFYFH-MAHYXTOZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 604.71, ALogP -1.72, HBA 7, HBD 9, PSA 282.5, QED 0.04
Compound (SMILES): CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)CC1c1ccco1
InChIKey: FVBPXGOQSONPQB-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.49, ALogP 4.09, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: BUESECBBBYRGKQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.38, ALogP 3.35, HBA 4, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): CSc1nc2ncc3c(n2n1)CC1c2ccccc2CCN1C3=O
InChIKey: QKKZPMPTHPMAAD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.41, ALogP 2.14, HBA 6, HBD 0, PSA 63.39, QED 0.64
Compound (SMILES): Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S
InChIKey: JCBBOXRTFPEZBJ-NTEUORMPSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.88, ALogP 4.3, HBA 4, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)C1=COCCO1
InChIKey: DEHVEZCHXBTBHH-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 289.29, ALogP 1.01, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Clc1ccc(CSc2ncnn2Cc2ccc(Cl)cc2)cc1
InChIKey: RKYPDYAHFAPGSH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.27, ALogP 4.93, HBA 4, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2c1
InChIKey: NYYDIRAMLLWGJX-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 513.58, ALogP 5.26, HBA 7, HBD 2, PSA 127.08, QED 0.32
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)c1C
InChIKey: GUKKPAWUWKEBQA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.84, ALogP 3.27, HBA 6, HBD 2, PSA 106.72, QED 0.68
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: DEEDRLPJLVTLAB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.5, ALogP 3.05, HBA 4, HBD 3, PSA 48.56, QED 0.69
Compound (SMILES): CCCN=C(S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XSWSQUOKLFIBEL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.54, ALogP 4.09, HBA 2, HBD 1, PSA 18.84, QED 0.5
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc4ccccc4c3)CC2c2ccccc2O)n1
InChIKey: XFWCDZQGWJPSIY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.47, ALogP 4.66, HBA 7, HBD 1, PSA 113.86, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2)c1
InChIKey: RZYAHAYOKYSFPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.41, ALogP 3.6, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1
InChIKey: UPISRVMUGKJCIY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.61, ALogP 1.59, HBA 11, HBD 0, PSA 81.19, QED 0.41
Compound (SMILES): O=C(Cn1c(S)nc(-c2ccccc2)c1-c1ccccc1)c1ccc(F)cc1
InChIKey: GPDFMBUARLCYEQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.47, ALogP 5.53, HBA 4, HBD 1, PSA 34.89, QED 0.36
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1.Cl
InChIKey: DJXFAHYVAIIBJT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): CC(C)CCNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: QPBRYLNCHPSANR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.49, ALogP 2.71, HBA 6, HBD 1, PSA 63.05, QED 0.87
Compound (SMILES): NCc1ccccc1COc1ccccc1.O=C(O)/C=C\C(=O)O
InChIKey: OJDKOGQKDZORKV-BTJKTKAUSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 213.28, ALogP 2.72, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2nc(C)c(C)s2)c1
InChIKey: XZHWENZYYHAXPJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.49, ALogP 2.48, HBA 10, HBD 1, PSA 104.05, QED 0.6
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccccc1Cl
InChIKey: BRISCFLSNXTYAQ-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 383.84, ALogP 3.73, HBA 5, HBD 1, PSA 67.59, QED 0.74
Compound (SMILES): Cc1ccccc1N1CCN(Cc2c(C#N)c3ccccc3n2C)CC1
InChIKey: SBGZZWLMTXYIMF-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 344.46, ALogP 3.68, HBA 4, HBD 0, PSA 35.2, QED 0.73
Compound (SMILES): CCOc1ccc(N2Nc3[nH]nc(N)c3N2)cc1
InChIKey: FUDDSTYMFRJTBK-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 246.27, ALogP 1.56, HBA 6, HBD 4, PSA 91.23, QED 0.66
Compound (SMILES): CNc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N
InChIKey: FFJWSMNUSHDPEA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.28, ALogP 3.74, HBA 4, HBD 1, PSA 48.71, QED 0.91
Compound (SMILES): CC(CC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: KOGAOBYLOKITFY-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 302.31, ALogP 3.87, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: ZXANVCKKVNHTBD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.61, ALogP 2.52, HBA 6, HBD 1, PSA 113.09, QED 0.56
Compound (SMILES): COc1ccccc1[S+]([O-])Cc1ccc(C(=O)NCc2ccccc2Cl)o1
InChIKey: BJZHTCXXJVVXAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.89, ALogP 4.18, HBA 4, HBD 1, PSA 74.53, QED 0.6
Compound (SMILES): Nc1ccc2nc3c(c(Cl)c2c1)CCCC3
InChIKey: WQYJORRMCDGQHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CSc1sc(C(=O)Nc2ccc(F)cc2F)c2c1C=CCC2
InChIKey: XJRRZCQQPATWBW-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 337.42, ALogP 4.96, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1ccc(C)c(CSc2nnc(-c3ccccn3)n2N)c1
InChIKey: ZPGHVYWBJVZBQD-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 311.41, ALogP 2.96, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): CCCc1cc(C(=O)NCCc2ccc(OC)c(OC)c2)no1
InChIKey: JTYLVBNAVMNLFX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.37, ALogP 2.62, HBA 5, HBD 1, PSA 73.59, QED 0.81
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2OC)cc1
InChIKey: RUOWEGKVOOGIHR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.56, ALogP 3.94, HBA 8, HBD 1, PSA 83.2, QED 0.38
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZCLRURYPTHHLMY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.86, ALogP 5.42, HBA 6, HBD 0, PSA 77.99, QED 0.4
Compound (SMILES): CC(C)(C)Nc1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(N2CCOCC2)n1
InChIKey: GZKUECONSXRYTI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.48, ALogP 2.26, HBA 10, HBD 1, PSA 107.29, QED 0.66
Compound (SMILES): O=C1NC(=O)C(=CNc2ccccc2Oc2ccccc2)C(=O)N1
InChIKey: IRUATXBTKACJDU-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 323.31, ALogP 2.14, HBA 5, HBD 3, PSA 96.53, QED 0.59
Compound (SMILES): O=C(CCC1CCCC1)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIKey: VGONPXJOEUJGEA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.42, ALogP 3.84, HBA 6, HBD 1, PSA 73.34, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1S(=O)(=O)N(C)C
InChIKey: DHHSTKVDKKUOTI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 386.43, ALogP 2.6, HBA 5, HBD 1, PSA 96.69, QED 0.7
Compound (SMILES): Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: XDOKLSJPKKDTBH-DHDCSXOGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.46, ALogP 3.63, HBA 5, HBD 1, PSA 45.47, QED 0.67
Compound (SMILES): Cc1cccc2cc(COC(=O)COc3ccccc3)c(O)nc12
InChIKey: AARVRAZYIRDYCJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.35, ALogP 3.37, HBA 5, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): Cc1cc(O)ccc1N/C=C(\C#N)c1nc2ccccc2o1
InChIKey: WHSLKNWOKZYCRQ-ZRDIBKRKSA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 291.31, ALogP 3.82, HBA 5, HBD 2, PSA 82.08, QED 0.57
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCN(c4ccccc4)CC3)ccc2N1
InChIKey: HMWRUTIRDGITNQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.58, ALogP 2.07, HBA 5, HBD 1, PSA 90.03, QED 0.74
Compound (SMILES): C=CCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N
InChIKey: LNRWWJJXODNBCX-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 307.35, ALogP 3.39, HBA 5, HBD 1, PSA 75.01, QED 0.65
Compound (SMILES): C=C1CCC2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1
InChIKey: FCWYNTDTQPCVPG-SWWLDPDISA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 11618 nM (pChEMBL 4.929999828338623)
Descriptors: MW 382.5, ALogP 4.94, HBA 4, HBD 1, PSA 59.67, QED 0.6
Compound (SMILES): Cc1ccc(C(NC(=O)NCCCN2CCOCC2)=C(Cl)Cl)cc1F
InChIKey: KPVXEHCPBNMKGD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.29, ALogP 3.26, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(O)cc2)cc1
InChIKey: WNNQYTSPYIJPQA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.44, ALogP 2.49, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)c1csnn1)C1CCCC1
InChIKey: WALFUZZSSUWCOL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.52, ALogP 3.71, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc21
InChIKey: ZFIIGOGSHDZHRA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.51, ALogP 3.79, HBA 8, HBD 2, PSA 107.37, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)cc1
InChIKey: KADCHEXAMYRLMS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.5, ALogP 2.27, HBA 7, HBD 2, PSA 102.32, QED 0.42
Compound (SMILES): Cc1cc(C#N)c(C)n1-c1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: MIDJWGCVGGNUCR-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 349.36, ALogP 3.82, HBA 4, HBD 0, PSA 41.19, QED 0.83
Compound (SMILES): NC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: KJFWHQLSTQCOPR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.25, ALogP 1.47, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): Cc1ccccc1-c1nc(C[S+]([O-])CC(=O)N2CCC3(CC2)OCCO3)c(C)o1
InChIKey: YRKFVPUHSHIBAT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.52, ALogP 2.57, HBA 6, HBD 0, PSA 87.86, QED 0.69
Compound (SMILES): CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2nc1O
InChIKey: NFTSIGQBJYZZLX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 495.63, ALogP 2.7, HBA 10, HBD 1, PSA 101.66, QED 0.45
Compound (SMILES): Nc1nonc1NC(=O)CSc1nc2ccccc2s1
InChIKey: CBFANANMOCCRRB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.36, ALogP 1.99, HBA 8, HBD 2, PSA 106.93, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIKey: PKZADCQYMPQYHD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.29, ALogP 3.17, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CC(Sc1nnc(Cn2c(=O)sc3ccccc32)n1C)c1ccccc1
InChIKey: ZIVSRJXOYCWDLP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.51, ALogP 4.09, HBA 7, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: CTLRFYLARKOCDB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.37, ALogP 1.95, HBA 5, HBD 1, PSA 109.62, QED 0.49
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1
InChIKey: OYSIPVNCFPXYHS-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 353.47, ALogP 2.29, HBA 6, HBD 1, PSA 89.02, QED 0.82
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: RTXMPERQXKVRKG-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 480.59, ALogP 5.66, HBA 5, HBD 1, PSA 88.85, QED 0.33
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIKey: RQEYLHYSCZXXFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.53, ALogP 2.45, HBA 7, HBD 1, PSA 119.08, QED 0.61
Compound (SMILES): C=CCOCCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CCOCC=C)C(=O)C2C31
InChIKey: LYPUKYVKCBVAFZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.5, ALogP 0.66, HBA 6, HBD 0, PSA 93.22, QED 0.28
Compound (SMILES): CCNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: VGSXOJZTGNGMSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.34, ALogP 2.79, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccccc1-n1cnc2cc(C(=O)NCc3ccco3)ccc21
InChIKey: POASNGUOZPGIOK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.37, ALogP 3.56, HBA 5, HBD 1, PSA 69.29, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc1OC
InChIKey: SBDXCGCSNNINLK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.45, ALogP 4.71, HBA 6, HBD 2, PSA 93.82, QED 0.47
Compound (SMILES): COc1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)ccc1F
InChIKey: UUFCAMJSCBSJFC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 450.56, ALogP 4.83, HBA 5, HBD 1, PSA 59.39, QED 0.51
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4C)c3C)no2)c1
InChIKey: ADHULCIFUGVWPL-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 446.51, ALogP 4.78, HBA 7, HBD 1, PSA 91.41, QED 0.44
Compound (SMILES): COC(=O)c1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: BMVFPFBLMWTPAM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 356.39, ALogP 4.22, HBA 6, HBD 1, PSA 77, QED 0.55
Compound (SMILES): OC1CCCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)C1
InChIKey: SYYKWZKXAPJPDK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.44, ALogP 3.38, HBA 5, HBD 1, PSA 53.66, QED 0.76
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3cccs3)ccc21
InChIKey: BQSRUYSULKBVJU-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 396.45, ALogP 1.7, HBA 8, HBD 1, PSA 107.61, QED 0.61
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2)sc2ncnc(N(C)c3ccccc3)c12
InChIKey: LDWQLYFPFGGNTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.52, ALogP 4.64, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): CCOc1cc(-c2c(C)c(CC)nc(N)c2C#N)ccc1O
InChIKey: YNDFBHOSDMSBSV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.36, ALogP 3.18, HBA 5, HBD 2, PSA 92.16, QED 0.9
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)c3ccc(Cl)s3)nc12
InChIKey: UBPPCLZWOGBOTC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 354.84, ALogP 4.28, HBA 6, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCc3ccc(Cl)cc3)c(=O)c2=O)CC1
InChIKey: PPBVDBLEWHDLMP-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 377.83, ALogP 1.83, HBA 6, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc2c(cc1Br)OCO2
InChIKey: FAFJPFHCWCJPLQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 392.25, ALogP 3.42, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): COC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1
InChIKey: OYBIALLSVWUNMG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.54, ALogP 2.66, HBA 7, HBD 1, PSA 101.59, QED 0.46
Compound (SMILES): Cc1ccc(OC(=O)c2ccccc2P(=O)(O)O)cc1
InChIKey: KKMGJFFPVSCYQX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.23, ALogP 2.02, HBA 3, HBD 2, PSA 83.83, QED 0.51
Compound (SMILES): CCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccccc1
InChIKey: IBDCCLWQMGOTKO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.46, ALogP 3.85, HBA 6, HBD 0, PSA 92.94, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cn1cncn1)C(Sc1ccccc1)c1ccccc1
InChIKey: MCKCPBXNNGDCBE-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 433.96, ALogP 5.96, HBA 5, HBD 0, PSA 47.78, QED 0.25
Compound (SMILES): CCCCCCCOc1ccc(OC(=O)c2ccncc2)cc1
InChIKey: PLDCNWAHXGCESB-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 313.4, ALogP 4.65, HBA 4, HBD 0, PSA 48.42, QED 0.38
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCCC2)C(O)CCC3
InChIKey: VKKXMHNPDFIXOK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.39, ALogP 2.55, HBA 5, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): CC(=O)c1ccc(NC(S)=NNC(=O)NC2CCCCC2)cc1
InChIKey: AJLLTHJQJXHYST-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.45, ALogP 3.13, HBA 3, HBD 4, PSA 82.59, QED 0.22
Compound (SMILES): O=C(COC(=O)CC1CC2CCC1C2)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: HONNUMOCVVVNOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.35, ALogP 3.04, HBA 5, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): CC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIKey: LBQUVUFDOIUCSV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.36, ALogP 3.31, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CC1SCC(=O)N(CC(=O)NCCc2ccccc2)C1=O
InChIKey: UURWFWVQUNXXTH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.39, ALogP 0.84, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COc1cc(C2NC(S)=NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O
InChIKey: LSDLXFGLKZGVDT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.38, ALogP 3.25, HBA 6, HBD 3, PSA 103.01, QED 0.52
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(F)cc2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: HONPGUXLAUNBID-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.56, ALogP 4.56, HBA 5, HBD 3, PSA 81.18, QED 0.29