lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)c1ccc2nc(Cc3ccc(OC)c(OC)c3)oc2c1
InChIKey: ZIHWPBJITUMWLA-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 370.41, ALogP 2.81, HBA 6, HBD 1, PSA 82.82, QED 0.61
Compound (SMILES): O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(COc3ccccc3)c2)c1
InChIKey: NPALJSLZAOJSKJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.91, ALogP 4.74, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): OC(CSc1ccccc1Cl)CN1CCN(c2ccccc2F)CC1
InChIKey: AJYMPTJHOJJOAX-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 380.92, ALogP 3.75, HBA 4, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): OCCCCC#Cc1c(-c2ccsc2)sc2ccccc12
InChIKey: HBIMGMZGWDSELX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.46, ALogP 5.14, HBA 3, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): CCOc1ccc(Cl)cc1C1CC(=O)Nc2cc(OC)c(OC)c(OC)c21
InChIKey: MGGKNWNKHZORGA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.85, ALogP 4.24, HBA 5, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)C1CC(=O)N(C2CCCCCC2)C1
InChIKey: AGKVVDXWBHXMMZ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.43, ALogP 2.87, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)cc1
InChIKey: XVFHKYJTPCOZBS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.51, ALogP 3.46, HBA 6, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): Cc1[nH]c2ccc(C(=O)NCCc3ccccc3Cl)cc2c1C
InChIKey: SZUUKISIVKAYJN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.83, ALogP 4.41, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1
InChIKey: MEYKUISUMFVVRJ-AQZCUSQRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 654.76, ALogP 5.98, HBA 11, HBD 1, PSA 126.52, QED 0.07
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(C(=O)Cc1ccsc1)c1ccc(F)cc1
InChIKey: LCDTZVWYGFPOLV-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 468.57, ALogP 5.79, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): O=C(c1ccccc1)N1CCn2c(nc3ccccc32)C1
InChIKey: GMNKSULOTPEBSC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.33, ALogP 2.69, HBA 3, HBD 0, PSA 38.13, QED 0.69
Compound (SMILES): Cn1ccnc1SCC(=O)c1ccc(OC(F)F)cc1
InChIKey: WDWAZMOJLVSTHF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.31, ALogP 3, HBA 5, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(CC2CC=CCC2)CC1
InChIKey: ZONZVGRQOSCENA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.43, ALogP 2.73, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(c1cc(=O)c2ccccc2o1)N1CCCc2ccccc21
InChIKey: HNJRSNVHGFAAFV-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 305.33, ALogP 3.39, HBA 3, HBD 0, PSA 50.52, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1F
InChIKey: OABLYVPGXRUUBE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.36, ALogP 3.61, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CCOC(=O)N1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1
InChIKey: HJYKYJVPULTGEE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.38, ALogP 1.58, HBA 6, HBD 0, PSA 75.63, QED 0.82
Compound (SMILES): NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CCCC2
InChIKey: RAQMQURPSVUEQI-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 307.42, ALogP 1.76, HBA 4, HBD 2, PSA 75.43, QED 0.89
Compound (SMILES): Cc1cc(=O)oc2c(C(=O)/C=C\c3cccs3)c(O)ccc12
InChIKey: NDWMEOJLAQPTTF-XQRVVYSFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.35, ALogP 3.76, HBA 5, HBD 1, PSA 67.51, QED 0.45
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1N
InChIKey: PVUXQWTVOQMCRC-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 417.49, ALogP 1.8, HBA 9, HBD 2, PSA 119.67, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
InChIKey: NMDMYKMTJOZMEE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.28, ALogP 2.35, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): Cc1nc(N2CCN(C)CC2)c2cc(-c3ccccc3)sc2n1
InChIKey: RYIOABQQQQKPKS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.45, ALogP 3.42, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CCc1nn(CC(=O)NCc2ccccc2Cl)c(=O)c2cccn12
InChIKey: NNMCTWVXYHSUPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.8, ALogP 2.03, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1OC
InChIKey: LXSYZZFQRBBJQK-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 472.54, ALogP 3.52, HBA 7, HBD 1, PSA 103.4, QED 0.5
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)N3CCCCC3)o2)c1
InChIKey: PHOSZOCUNSUZBA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.44, ALogP 3.06, HBA 6, HBD 0, PSA 68.46, QED 0.75
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: QAWMLOXTYFEGIH-GZTJUZNOSA-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 442.52, ALogP 3.71, HBA 6, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccc(F)cc2)nn1C
InChIKey: ABBWKGNEUWFUQP-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 289.34, ALogP 2.4, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2c(Cl)cccc12
InChIKey: ULLZYOFYSRQZEE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.84, ALogP 5.62, HBA 4, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): O=c1c(N2CCN(c3cccc(Cl)c3)CC2)csc2ccccc12
InChIKey: BAIFBVQQSZRNOQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.88, ALogP 4.24, HBA 4, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: HPMDQAVCKDVNIZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.74, ALogP 4.7, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1cc2cc(C(=O)N3CCc4ccccc4C3)[nH]c2cc1OC
InChIKey: FUUAYDWOKHJATQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.39, ALogP 3.38, HBA 3, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): N#Cc1c(N2CCOCC2)nsc1-c1ccccc1
InChIKey: GSZYTDUQUASKJE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.35, ALogP 2.52, HBA 5, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VLPQKDAICURDNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.94, ALogP 4.11, HBA 4, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C(c1ccccc1)N1N=C(c2cccs2)CC1c1ccccc1O
InChIKey: MXARHCNPZVFDSB-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 348.43, ALogP 4.45, HBA 4, HBD 1, PSA 52.9, QED 0.76
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)s1
InChIKey: WZQOVABZLQBINO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 477.58, ALogP 3.86, HBA 10, HBD 1, PSA 118.61, QED 0.36
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1cccs1
InChIKey: RVOADIDYZQITCL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.42, ALogP 3.64, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC1CCCN(C(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)C1
InChIKey: XEGOBYSRTDSXFT-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 352.43, ALogP 3.83, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1Cl
InChIKey: JILWTTRXNABHDP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C1=O
InChIKey: LPDBIOGPMUQNLY-LFIBNONCSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.43, ALogP 1.75, HBA 5, HBD 1, PSA 91.72, QED 0.63
Compound (SMILES): COc1ccc(-c2nc3n(n2)C(c2ccc(OC)c(OC)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1
InChIKey: YYEZYGOVLQWTFU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.54, ALogP 4.29, HBA 9, HBD 2, PSA 112.42, QED 0.39
Compound (SMILES): Cc1cc(N)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: OVRFRWBQPFHTIV-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 258.71, ALogP 2.94, HBA 4, HBD 1, PSA 56.21, QED 0.73
Compound (SMILES): CSc1ccc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: VPUNIILZZWBPBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.48, ALogP 3.63, HBA 5, HBD 0, PSA 49.62, QED 0.45
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl
InChIKey: BEGMWNROCZFZNF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.79, ALogP 3.04, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): CCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1
InChIKey: FLSLPEPVWVPTNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.54, ALogP 3.99, HBA 6, HBD 0, PSA 72.22, QED 0.49
Compound (SMILES): O=C(CSc1nncs1)NCCCc1ccccc1
InChIKey: YANKDGUEPFCSPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.42, ALogP 2.38, HBA 5, HBD 1, PSA 54.88, QED 0.63
Compound (SMILES): CCCCc1cc(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIKey: VHRDZSZXCHXPTP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.79, ALogP 3.56, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccc3c(c2)OCO3)n1O
InChIKey: OLRAEOMDHLXEII-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.25, ALogP 2.03, HBA 6, HBD 1, PSA 73.58, QED 0.66
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CNc1cccc([N+](=O)[O-])c1
InChIKey: GFZYCAOPEPDYAT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.38, ALogP 3.14, HBA 4, HBD 2, PSA 84.27, QED 0.58
Compound (SMILES): Cc1cccc(-c2oc3ccccc3c2C#CCCCCO)c1
InChIKey: DDWVAUPWJALSHS-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 304.39, ALogP 4.92, HBA 2, HBD 1, PSA 33.37, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(OC)c3)c(C)nc2C)c1
InChIKey: LZSVULOZHHFNDH-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 435.48, ALogP 5, HBA 5, HBD 4, PSA 113.61, QED 0.43
Compound (SMILES): Clc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: GFAMVEXIOQUVBP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.79, ALogP 5.09, HBA 4, HBD 1, PSA 50.7, QED 0.57
Compound (SMILES): COCCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCOC)C1/C=C/c1ccccc1OC
InChIKey: UULRXMRCEBQSQQ-LFHLGDSASA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 45720 nM (pChEMBL 4.340000152587891)
Descriptors: MW 445.51, ALogP 3.7, HBA 8, HBD 1, PSA 95.81, QED 0.32
Compound (SMILES): O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1
InChIKey: BVWFDKQGBRODTB-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.01, ALogP 1.98, HBA 5, HBD 2, PSA 104.81, QED 0.5
Compound (SMILES): NCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: DNITTWSXYHDGKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 296.4, ALogP 4.06, HBA 4, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCCC1
InChIKey: ZVNSEMRZBHDVAQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.44, ALogP 2.4, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sc3ccccc3c21)NC1CCCC1
InChIKey: SLYNRAOOCLEKMB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.5, ALogP 3.57, HBA 6, HBD 1, PSA 73.1, QED 0.53
Compound (SMILES): CCN(CC)C(=O)CN1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1
InChIKey: BHVXERHCEQVUGA-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 342.49, ALogP 3.23, HBA 3, HBD 1, PSA 52.23, QED 0.91
Compound (SMILES): COc1cc(-c2nn3c(COc4ccccc4)nnc3s2)cc(OC)c1OC
InChIKey: NPVJMMHRPLVFQD-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 398.44, ALogP 3.46, HBA 9, HBD 0, PSA 80, QED 0.47
Compound (SMILES): C[C@H](N[C@@H](C)CCc1ccccc1)[C@H](O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-DOXZYTNZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCC4)c13)O2
InChIKey: NWVBMKUDSFGYDY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 3.8, HBA 6, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: CDVYDPGRPQOOGO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 482.56, ALogP 2.4, HBA 7, HBD 1, PSA 110.6, QED 0.61
Compound (SMILES): CC1CN(C(=O)Nc2ccc3snnc3c2)c2ccccc21
InChIKey: JXGCNYHNBWDIQX-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 310.38, ALogP 3.85, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)/C=C/c2cccs2)c1
InChIKey: SUUAOPOKROEHSS-CMDGGOBGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 2.19, HBA 6, HBD 1, PSA 92.78, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NC(=C(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: NSMTXEIPFFDVOV-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 400.28, ALogP 3.81, HBA 4, HBD 1, PSA 72.47, QED 0.83
Compound (SMILES): COc1ccc(N/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1
InChIKey: DYTGSRRZQLFOAQ-WJDWOHSUSA-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 351.36, ALogP 2.58, HBA 5, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)c1oc(COc2ccccc2F)nc1C#N
InChIKey: MEQRIFNNAOMFRD-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 337.35, ALogP 3.9, HBA 5, HBD 0, PSA 62.29, QED 0.68
Compound (SMILES): CN1CCc2nc(NC(=O)COc3ccc4ccccc4c3)sc2C1
InChIKey: HHLJKQAHDAJERX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 353.45, ALogP 3.3, HBA 5, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CC1(C)COC(Nc2cccc(Cl)c2)=N1
InChIKey: QWHURSPYWKSHSI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 224.69, ALogP 2.92, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): COc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1
InChIKey: BLZXDUVTDYZVNJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.28, ALogP 2.86, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O)cc12
InChIKey: VCAOXDAQDFIRFL-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 276.29, ALogP 3.23, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: GCIHZGVTMHOIDZ-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 443.55, ALogP 4.56, HBA 6, HBD 0, PSA 66.88, QED 0.46
Compound (SMILES): S=C(NCCCN1CCOCC1)Nc1ccc(Cl)cc1Cl
InChIKey: CXVFYUJJBKRNNI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.3, ALogP 3, HBA 3, HBD 2, PSA 36.53, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)c1
InChIKey: BCKNFQRRKXTYQA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 345.36, ALogP 1.89, HBA 5, HBD 5, PSA 119.92, QED 0.42
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)n1
InChIKey: DTODJLHXHUSAFN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.55, ALogP 2.09, HBA 7, HBD 2, PSA 138.43, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1c[nH]c2ccccc12
InChIKey: POGXTOBDTZVUSR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.32, ALogP 3.04, HBA 5, HBD 1, PSA 102.3, QED 0.32
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: VERAUCCGLBLTGA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 259.26, ALogP 2.47, HBA 3, HBD 2, PSA 79.54, QED 0.88
Compound (SMILES): O=C(CCC(=O)N1CCSc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: AAJKQJBOESZBSI-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 360.87, ALogP 4.2, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(C(c3c(C)n[nH]c3O)c3c(C)n[nH]c3O)cc2)cc1
InChIKey: WSCIVROXZRXLNP-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 454.51, ALogP 3.42, HBA 7, HBD 4, PSA 141.19, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nc(O)c2nc[nH]c2n1
InChIKey: NJLOUSIFCRNUHD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.3, ALogP 2.26, HBA 7, HBD 2, PSA 117.83, QED 0.33
Compound (SMILES): O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NCc1cccc(Cl)c1
InChIKey: KWFQLVLFPBBIHR-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 366.81, ALogP 2.85, HBA 4, HBD 2, PSA 79.78, QED 0.58
Compound (SMILES): COc1cc(OC)c(C(=O)OC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC
InChIKey: IRGJTHXLOYXWRV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.82, ALogP 4.57, HBA 6, HBD 1, PSA 83.09, QED 0.61
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccc(C)cc1
InChIKey: MWLOMZJCGPRURS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.46, ALogP 4.78, HBA 5, HBD 3, PSA 79.4, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(C(CNS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1
InChIKey: WYDUPMJEJGLJRZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.62, ALogP 3.85, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): Cc1ccc(N=C(S)NCc2ccc(Cl)cc2)c(OC(F)F)c1
InChIKey: SMNHNJFVCHCDPV-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 356.83, ALogP 4.96, HBA 2, HBD 2, PSA 33.62, QED 0.45
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: PFKKUZJYZMKYPG-ATEJDMMGSA-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 506.53, ALogP 2.22, HBA 6, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2cccnc2)c1C
InChIKey: HSOGQOHAPPJRHW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 468.51, ALogP 1.72, HBA 8, HBD 2, PSA 125.06, QED 0.46
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1
InChIKey: CFGQWBDCZVBPFW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.48, ALogP 5.38, HBA 5, HBD 0, PSA 46.15, QED 0.55
Compound (SMILES): O=C(CNC(=O)c1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIKey: MAFOGJUKLWZOFE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.29, ALogP 4.05, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: LOPBYMAZDLIPHO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.34, ALogP 2.02, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): O=C(/C(=C(\[O-])c1ccccc1)[n+]1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1
InChIKey: MNJILGFBGCNOGF-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.4, ALogP 3.6, HBA 4, HBD 0, PSA 87.15, QED 0.13