lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)C=CC2=O)c1
InChIKey: VXILOMWTKHSQQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.18, ALogP 3.68, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F
InChIKey: JKZJCJFUCJEAAI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.43, ALogP 0.58, HBA 10, HBD 1, PSA 117.8, QED 0.49
Compound (SMILES): Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1
InChIKey: HANFBAPEIJHZSD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 406.51, ALogP 3.32, HBA 5, HBD 0, PSA 77.3, QED 0.67
Compound (SMILES): CCc1nn(C)c(-c2nnc(S)n2N)c1Cl
InChIKey: OJBORRDBVXAOAG-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 258.74, ALogP 0.9, HBA 7, HBD 2, PSA 74.55, QED 0.62
Compound (SMILES): C=CCC1C(=O)NC(=S)NC1=O
InChIKey: KHFMMPKYJXUENP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 184.22, ALogP -0.29, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cccc(Cl)c2C)cc1
InChIKey: DJZZUBUZODDVSI-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 24720 nM (pChEMBL 4.610000133514404)
Descriptors: MW 472.95, ALogP 4.49, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)n2CC)c(C(=O)OCC)c1C
InChIKey: DRGRSJDCUUMCCQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.58, ALogP 4.01, HBA 11, HBD 1, PSA 125.55, QED 0.33
Compound (SMILES): CN(C)/C=C1/C(=O)NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C1=O
InChIKey: OLZHOSMVHYABCE-CLFYSBASSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.76, ALogP 1.69, HBA 6, HBD 2, PSA 94.64, QED 0.57
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
InChIKey: NTRZAQLNRWOPGR-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 494.39, ALogP 4.67, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C1NC(c2ccccc2)=N/C1=C/c1ccco1
InChIKey: UKRXBEYPBBEKBK-FMIVXFBMSA-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 238.25, ALogP 2.2, HBA 3, HBD 1, PSA 54.6, QED 0.82
Compound (SMILES): CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)cc1
InChIKey: FNHAORYHGUOMAK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.58, ALogP 2.31, HBA 5, HBD 2, PSA 102.58, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: MCPYZRPYOOYYNC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 281.42, ALogP 3.16, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): CC(=O)N1CC=CC1(CC(C)C)C(=O)NCC1CC1
InChIKey: HZDZEJZLJPALSX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 264.37, ALogP 1.72, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): CCOc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: PZEBHXQTAHIDHI-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 331.38, ALogP 3.96, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): O=C(NC1CCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: UWJAOKRGEYEJQV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.33, ALogP 3.68, HBA 5, HBD 1, PSA 72.43, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2)cc1Br
InChIKey: VOBBWAOJYJRHSF-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 320.19, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: BCWCYMICZDEWKT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 409.56, ALogP 3.68, HBA 6, HBD 1, PSA 63.05, QED 0.65
Compound (SMILES): CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C
InChIKey: ZFIQVPDWMSHLKO-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 497.42, ALogP 5.79, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O
InChIKey: TVURCYGXYIOZHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.49, ALogP 2.74, HBA 9, HBD 0, PSA 108.44, QED 0.43
Compound (SMILES): CCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O
InChIKey: FEWXNYDYEILDTL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.41, ALogP 4.83, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)C2CCCN2C(=O)c2cccs2)cc1
InChIKey: UHDYXJDGSQVVKG-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 465.55, ALogP 0.9, HBA 7, HBD 2, PSA 135.87, QED 0.56
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO
InChIKey: HMWUPEBWYBVNQB-ULPIOCOXSA-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 564.7, ALogP 4.72, HBA 8, HBD 1, PSA 80.7, QED 0.4
Compound (SMILES): CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nnc1-c1cccs1
InChIKey: KCJOEEKCOVYHCV-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 477.64, ALogP 2.65, HBA 8, HBD 0, PSA 88.4, QED 0.49
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QWJDDPSHFRVPJB-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 489.57, ALogP 4.88, HBA 5, HBD 0, PSA 53.74, QED 0.4
Compound (SMILES): Cc1c2no[n+]([O-])c2c(C)[n+]([O-])[n+]1[O-]
InChIKey: SNUFURQFLHHQQS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 198.14, ALogP -1.66, HBA 5, HBD 0, PSA 106.85, QED 0.37
Compound (SMILES): CCOC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N
InChIKey: BJFYMOJRCDINRE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.2, ALogP 0.96, HBA 4, HBD 2, PSA 91.22, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1C1Nc2ccccc2C(=O)N1c1ccc2c(c1)OCCO2
InChIKey: HINPXCWRFRVOMO-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 416.48, ALogP 5.02, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): Cc1cc(C)c2oc(-c3cc(NC(=O)Cc4ccccc4)ccc3Cl)nc2c1
InChIKey: YCLVJCGEGKCGCM-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 390.87, ALogP 5.95, HBA 3, HBD 1, PSA 55.13, QED 0.47
Compound (SMILES): C#CCCCCCCCCCCCC(O)CC(O)CO.C=CCCCCCCCCCCCC(O)CC(O)CO
InChIKey: MKQLKSXQNMNNHU-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 570.9
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc2ccccc2o1
InChIKey: RUOGEMGNXBJZMR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.39, ALogP 3.52, HBA 4, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): CSc1ccccc1NC(=O)CN(Cc1ccccc1)S(C)(=O)=O
InChIKey: OFOXEZBFMXPYHP-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 364.49, ALogP 2.81, HBA 4, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(Cl)cc1)N1CCC2(CC1)OCCO2
InChIKey: DULNHDLICRJWPR-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 396.92, ALogP 2.76, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(C)=O)CC2
InChIKey: GGONZGHKXHEOPW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 249.31, ALogP 2.17, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCN=C(S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1ccco1
InChIKey: RVGPAIIWLNQLEN-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 375.93, ALogP 5.07, HBA 2, HBD 2, PSA 44.53, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1Cl)Nn1cnnc1
InChIKey: CUCBPQPBMOFVPU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 237.65, ALogP 1.71, HBA 4, HBD 2, PSA 71.84, QED 0.84
Compound (SMILES): NCCNC(=O)c1ncsc1-c1cccc(F)c1
InChIKey: SCKBPXUWGMKLDM-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 265.31, ALogP 1.64, HBA 4, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UXEBEPCMWPDVDO-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 472.89, ALogP 5.15, HBA 7, HBD 2, PSA 114.98, QED 0.31
Compound (SMILES): CCOc1ccccc1NC(=O)NCCC1=CCCCC1
InChIKey: YUTVLNAFRQGJTD-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 288.39, ALogP 4.1, HBA 2, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IMJQUPMLNWQZAM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 489.58, ALogP 2.43, HBA 8, HBD 1, PSA 114.9, QED 0.48
Compound (SMILES): CNc1ccc(/C=C(\C#N)c2ccccn2)cc1[N+](=O)[O-]
InChIKey: DCOKJNQVRTWUQT-XYOKQWHBSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.29, ALogP 3.1, HBA 5, HBD 1, PSA 91.85, QED 0.53
Compound (SMILES): CCCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1
InChIKey: WTGJIGYDGCMYAE-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 382.51, ALogP 4.19, HBA 7, HBD 0, PSA 52.71, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(O)c(CN4CCN(CCO)CC4)c3oc2=O)cc1OC
InChIKey: TXQIVEFDAQGUCB-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 454.52, ALogP 2.6, HBA 8, HBD 2, PSA 95.61, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2F)c(C)c1
InChIKey: YCRKBYHGGLTCCF-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 274.3, ALogP 3.79, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CSc2ccc(-c3ccccn3)nn2)cc1F
InChIKey: ZGMMFTMAMNSFED-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 > 16420 nM (pChEMBL 4.784999847412109)
Descriptors: MW 354.41, ALogP 3.72, HBA 5, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): CN(Cc1cc(Cl)cc(Cl)c1O)Cc1c(O)ccc2ccccc12
InChIKey: FBHWANHQHCXNOW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.26, ALogP 5.19, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)CN4CCOCC4)CC3)c3ccccc23)cc1
InChIKey: GFXRQOSEFPFPOX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.54, ALogP 2.59, HBA 6, HBD 0, PSA 61.8, QED 0.63
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: BJVVHVXNLXVRFS-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 401.47, ALogP 3.57, HBA 6, HBD 0, PSA 66.88, QED 0.53
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=O)cc1[N+](=O)[O-]
InChIKey: PSMNJSPFIFYKLS-ZROIWOOFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 389.37, ALogP 2.85, HBA 7, HBD 1, PSA 137.07, QED 0.3
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3)c(O)c2n1
InChIKey: JXFRSLRXSBGCHN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1Cc1ccccc1
InChIKey: JXYJXIFBZNKALM-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 383.28, ALogP 5.76, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C(O)C12C3CCCC1C32c1ccccc1
InChIKey: SZNPNJRDELWFSX-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 214.26, ALogP 2.44, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C(COC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1)Nc1ccc(Br)cc1
InChIKey: BLWWXGARVKWSJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.34, ALogP 3.31, HBA 6, HBD 2, PSA 113.93, QED 0.59
Compound (SMILES): CCn1c(Cc2cccn2C)nnc1SCC(=O)c1ccc(C)cc1
InChIKey: NHGYHHYCEDKYQS-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 354.48, ALogP 3.51, HBA 6, HBD 0, PSA 52.71, QED 0.48
Compound (SMILES): Cc1cccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)c1
InChIKey: ATQKOJIADFDWOK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.57, ALogP 4.88, HBA 6, HBD 2, PSA 66.91, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ccc2c(SCC(=O)O)c3c(nc2c1)CCCC3
InChIKey: VTRPCVXILMWHHH-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 456.95, ALogP 5.2, HBA 5, HBD 2, PSA 88.52, QED 0.5
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: HMVGXCSUOLALOA-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 428.55, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1
InChIKey: OHGAAJZFVLFCPH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 500.57, ALogP 5.98, HBA 5, HBD 1, PSA 59.81, QED 0.27
Compound (SMILES): CC(C)CCNC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: UZIAPXQCIUOJQA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 379.5, ALogP 4.3, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: ZAVSYDFJORQSOM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3564.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(N)=O
InChIKey: WKTZVHQTXBWNCT-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 284.32, ALogP 2.44, HBA 3, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): COc1ccc(OC)c(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: VKTIEDIZNDLEHO-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 371.51, ALogP 3.22, HBA 4, HBD 1, PSA 36.97, QED 0.81
Compound (SMILES): Cc1cc(C)c(C)c(OCCn2ccnc2)c1
InChIKey: DSKKGRGVRYMTNJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.31, ALogP 2.89, HBA 3, HBD 0, PSA 27.05, QED 0.81
Compound (SMILES): CC1C2CC(CC1(C)C)N(C(=O)Nc1ccc3nccnc3c1)C2
InChIKey: BRRNWAADRHLVQX-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 324.43, ALogP 3.92, HBA 3, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): COCCCNC(=O)COc1ccc(Br)cc1Cl
InChIKey: VRFAUEBVNGPASD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.61, ALogP 2.63, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)c1
InChIKey: HLEMTPIRIPLWAS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.39, ALogP 1.7, HBA 5, HBD 0, PSA 71.97, QED 0.83
Compound (SMILES): CCC(=O)NNc1ncnc2ccccc12
InChIKey: KDOGVSCFOXUPFH-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 = 751.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 216.24, ALogP 1.48, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): COc1ccc(C(=O)CC(c2ccccc2)C2C(=O)CCCC2=O)cc1
InChIKey: XVZRJSTYULWUJW-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 350.41, ALogP 3.99, HBA 4, HBD 0, PSA 60.44, QED 0.58
Compound (SMILES): S=C1SCN(CC2CC2)CN1CC1CC1
InChIKey: OWWCVXXHBITLBA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.41, ALogP 2.36, HBA 3, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1cccs1
InChIKey: IKCFXYAFHJDYLF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.4, ALogP 3.89, HBA 4, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CCN1CCN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)CC1
InChIKey: RHRCSNWBMAPPFH-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 385.49, ALogP 0.63, HBA 6, HBD 0, PSA 79.39, QED 0.69
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1cnccn1)c1ccccc1
InChIKey: QFPMKMAXWHAHSC-TWKFLARCSA-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 464.57, ALogP 5.4, HBA 4, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1
InChIKey: NRHBHYGVLUFVEL-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 333.41, ALogP 2.91, HBA 6, HBD 1, PSA 78.62, QED 0.86
Compound (SMILES): CC(C)COc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: JVNMBPPQMKHRCX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 3.83, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): COC(=O)C(CC(C)C)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: JRBYMTYJRHIHOP-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 304.34, ALogP 3.07, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cn2nc1C
InChIKey: SJKTZSQYBRCPAO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.27, ALogP 2.41, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): CCCCN1CCc2c([nH]c3ccc(C)cc23)C1=O
InChIKey: FZDYMDQAQKXEES-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.35, ALogP 3.27, HBA 1, HBD 1, PSA 36.1, QED 0.9
Compound (SMILES): COc1ccccc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MYODHYJPLHUAKW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.28, ALogP 2.64, HBA 6, HBD 0, PSA 95.74, QED 0.35
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: REESISMJIXZIHT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 3.83, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CC(C)c1nnc(NC(=O)CSc2nc3ccccc3s2)s1
InChIKey: HOJCDAVHXKQHGL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.49, ALogP 4, HBA 7, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1nc(CCc2ccccc2)n[nH]1
InChIKey: KKFGTIIKNIMHRD-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 322.37, ALogP 2.05, HBA 4, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)o2)cc1OC
InChIKey: JWDYBVMEYMVJOD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.47, ALogP 3.29, HBA 7, HBD 1, PSA 86.48, QED 0.74
Compound (SMILES): CC1CCCCC1NC(=O)CN1CCN(Cc2ccccc2Cl)C1=O
InChIKey: SELQIGRCOYDUST-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.89, ALogP 3.27, HBA 2, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)c1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIKey: GUTNLQBCPDTTSC-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.39, ALogP 3.92, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: FAJNCXRRDYTCIY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.42, ALogP 2.09, HBA 8, HBD 1, PSA 98.88, QED 0.49
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C(=O)Nc1ccccc1
InChIKey: LWHQSMKCAYZJCT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.37, ALogP 2.76, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1OC
InChIKey: OKWKGKJOCRGRMZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 586.65, ALogP 3.48, HBA 9, HBD 2, PSA 136.91, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C1C(=O)c3c(O)cc4c(c3OC1CO2)C=CC(C)(C)O4
InChIKey: JLTNCZQNGBLBGO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.42, ALogP 3.71, HBA 7, HBD 1, PSA 83.45, QED 0.81