lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)c2)cc1
InChIKey: WECRZNWEEHIFPR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 463.51, ALogP 4.45, HBA 6, HBD 0, PSA 93.89, QED 0.25
Compound (SMILES): Cl.O=C(OC1CN2CCC1CC2)c1cccc(Cl)c1
InChIKey: WSJPSVJULWPMBD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 265.74, ALogP 2.59, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)OCCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc12
InChIKey: DAVSGHBUYYEPNM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.5, ALogP 5.07, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCCN)n2CCOc1ccccc1
InChIKey: UDEYBWSDVZRHAG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.38, ALogP -0.13, HBA 8, HBD 3, PSA 119.96, QED 0.55
Compound (SMILES): Clc1cccc(-n2ncc3c(N4CCCCCC4)ncnc32)c1
InChIKey: YYGNSGGDBXJGMG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.82, ALogP 3.85, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1F
InChIKey: IOTGIGIZDRVJQD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.84, ALogP 4.57, HBA 4, HBD 2, PSA 67.16, QED 0.64
Compound (SMILES): Cc1cccc(OCCCn2c(=O)oc3ccccc32)c1
InChIKey: GNXWZPLFZLNPGO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.33, ALogP 3.37, HBA 4, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/Cc3ccccc3)OC(=O)N2C1=O
InChIKey: WGDFJEWZBOOZED-YYNUXVJISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 497.55, ALogP 4.26, HBA 6, HBD 0, PSA 96.35, QED 0.59
Compound (SMILES): CC(=O)N1CCc2cc3nc(C)cc(C)c3cc21
InChIKey: PWJUBTOPMCVVII-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 240.31, ALogP 2.76, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccco2)CC1
InChIKey: GTOVEZNFLVGVEA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.59, ALogP 3.77, HBA 8, HBD 1, PSA 103.43, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1-c1ccccc1OC
InChIKey: PSLZAHOPKIXIFC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.46, ALogP 2.69, HBA 8, HBD 2, PSA 102.68, QED 0.45
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: MHGMFJCMTOCFFO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  9438.7 nM (pChEMBL 5.025000095367432)
Descriptors: MW 464.59, ALogP 3.28, HBA 6, HBD 0, PSA 73.82, QED 0.51
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCCO)cc1
InChIKey: INEASRVFYHWNFY-PGTOKJAFSA-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 408.5, ALogP 3.3, HBA 4, HBD 3, PSA 87.66, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1C
InChIKey: YPCVIYNVTHOFDS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.78, ALogP 3.28, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(Cn1c(=O)nc(-c2ccccc2)c2cc(Cl)ccc21)NCc1ccc(Cl)cc1
InChIKey: BPAGTJSBYVQURR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.31, ALogP 4.69, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1ccccc1Cl
InChIKey: CYPMCQZDOWBSKE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2ccccc2n1
InChIKey: AHPLUEXNVMJWCW-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.29, ALogP 3.19, HBA 3, HBD 2, PSA 79.29, QED 0.78
Compound (SMILES): CC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: WIIYFYLKSOQQID-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.61, ALogP 2.58, HBA 12, HBD 1, PSA 105.6, QED 0.5
Compound (SMILES): COc1ccc(Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)cc1
InChIKey: NEQLPJLCXDTGLH-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 380.43, ALogP 4.68, HBA 7, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): N#CCn1nnc(-c2ccc3c(c2)OCO3)n1
InChIKey: YNIYVBDDGBMJLY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.2, ALogP 0.59, HBA 7, HBD 0, PSA 85.85, QED 0.75
Compound (SMILES): C[Si](C)(C)C#Cc1ccccc1NC(=S)Nc1ccccc1
InChIKey: VIEUSFKLQYCDOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.53
Compound (SMILES): COCc1cc(CN2CCN(C)CC2)c(O)c2ncccc12
InChIKey: LLLBEKZVWWQWAQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.39, ALogP 1.83, HBA 5, HBD 1, PSA 48.83, QED 0.93
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC(C)(C)C
InChIKey: INIXDESUFHFZSN-ZDUSSCGKSA-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 465.55, ALogP 2, HBA 7, HBD 3, PSA 142.72, QED 0.56
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)CCN3C(=O)CC)c1
InChIKey: FCFDFCIEUDBYPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.46, ALogP 3.48, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nncs2)sc2c(O)cc(O)nc12
InChIKey: PQPVKPUSPFHSSH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.42, ALogP 2.16, HBA 10, HBD 3, PSA 132.02, QED 0.6
Compound (SMILES): CC(=O)N(CCc1ccccc1C)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: VJHSCEQMEWVSEP-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 378.43, ALogP 3.57, HBA 5, HBD 1, PSA 71.89, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)NCCCNc1ccc([N+](=O)[O-])cc1
InChIKey: MLXVHZBQFIXPLA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 279.34, ALogP 2.56, HBA 4, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCc2ccco2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: SHMACKUYPLDJCI-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 460.51, ALogP 2.79, HBA 7, HBD 1, PSA 111.22, QED 0.62
Compound (SMILES): C=CCc1ccccc1OCC(O)CN1CCN(C(=O)OCC)CC1.Cl
InChIKey: UHWNSCQOHUQKTB-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 348.44, ALogP 1.93, HBA 5, HBD 1, PSA 62.24, QED 0.73
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: XEHDUBMVXJTPNC-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 363.44, ALogP 1.61, HBA 6, HBD 0, PSA 71.97, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)NC1CCCCCCC1
InChIKey: HRNLIXWVLQJDGK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.37, ALogP 3.84, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cc1ccc(N=C(S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1
InChIKey: CPBWOESEAOCFJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.49, ALogP 3.72, HBA 5, HBD 2, PSA 69.97, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CN3C(=O)CNC3=O)cc12
InChIKey: PKLCKBVWZGLDOP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.51, ALogP 2.47, HBA 7, HBD 2, PSA 110.1, QED 0.37
Compound (SMILES): O=C(O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIKey: LRYRYLONUXSKTL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 4.74, HBA 3, HBD 1, PSA 52.9, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCc1ccc(Cl)cc1
InChIKey: DFBFIMGLDFNRJX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.29, ALogP 5.05, HBA 1, HBD 2, PSA 24.39, QED 0.45
Compound (SMILES): O=C(O)CCCCCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: HCLBVQQPGWDEHG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.41, ALogP 2.33, HBA 4, HBD 3, PSA 112.57, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1
InChIKey: KAXUFAZDDONXBH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.27, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)NN=C1CCCCCC1
InChIKey: JKKKSDYCZFVNPE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.43, ALogP 3.65, HBA 5, HBD 1, PSA 84.6, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: YKLCEPMWYNRLLN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.5, ALogP 5.06, HBA 6, HBD 1, PSA 78.4, QED 0.39
Compound (SMILES): O=C1C=C(c2ccccc2)OC(=O)C1C(=O)c1ccccc1
InChIKey: PWKVTTYAAUTDHI-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 292.29, ALogP 2.65, HBA 4, HBD 0, PSA 60.44, QED 0.5
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: SRRYGOWTWAOASC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.52, ALogP 2.09, HBA 5, HBD 2, PSA 101.57, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(Nc3ccc(CCO)cc3)C2=O)cc1
InChIKey: BCPVIWZELOVZMH-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.42, ALogP 2.14, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc2[nH]ncc2c1
InChIKey: BLOHZNCUOZZHSW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.34, ALogP 2.7, HBA 5, HBD 2, PSA 88.49, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(c2ccccc2)CC1
InChIKey: IRYYXUIUCAFEIC-CMDGGOBGSA-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 282.34, ALogP 2.64, HBA 3, HBD 0, PSA 36.69, QED 0.81
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCCC1
InChIKey: VQQCXPKDYNLZIT-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 303.75, ALogP 3.38, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): Cc1c(C(=O)OC(C)C)sc(NC(=O)C2CCCO2)c1C(=O)OC(C)C
InChIKey: FCKFPNIQRYGOOW-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 383.47, ALogP 3.3, HBA 7, HBD 1, PSA 90.93, QED 0.76
Compound (SMILES): CCOc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2cccc(C)c2)ncc1Cl
InChIKey: WHIMNVXRVSWADG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.93, ALogP 4.06, HBA 6, HBD 1, PSA 98.25, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c(OC)c1
InChIKey: ZTIFCFMYXDGJMQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.5, ALogP 3.16, HBA 7, HBD 2, PSA 119.51, QED 0.58
Compound (SMILES): O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/NCCN1CCCCC1
InChIKey: JWBMMCZGTSWQDI-NTCAYCPXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.84, ALogP 1.88, HBA 5, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): Cc1ccc(-c2noc(CNc3ccccc3)n2)cc1
InChIKey: QOWUYWTUAFEZNP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.32, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIKey: IMZNMIUGRQGXNT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.54, ALogP 4.24, HBA 6, HBD 1, PSA 93.26, QED 0.39
Compound (SMILES): O=C1c2[nH]nc(-c3ccc(F)cc3)c2C(c2ccccc2F)N1c1ccccc1
InChIKey: XHDRZZCKUOOVHC-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 387.39, ALogP 5.1, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): N=C(NOC(=O)c1cc(Cl)ccc1Cl)c1cccnc1
InChIKey: YGMWIVDBVDYUQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.14, ALogP 3.08, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): N#CCCSc1ncnc2c1oc1ccccc12
InChIKey: QZAOIIJMHYXTCZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.3, ALogP 3.38, HBA 5, HBD 0, PSA 62.71, QED 0.41
Compound (SMILES): Cc1ccc(CC(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1
InChIKey: BWBPECUOWNZSOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 3.23, HBA 7, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): COc1ccc(CCCc2nnc(S)o2)c(C)c1
InChIKey: IOZOAWQAIGAGDY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.35, ALogP 2.85, HBA 5, HBD 1, PSA 48.15, QED 0.84
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N2CCCc3ccccc32)n1Cc1ccco1
InChIKey: DPESJOLPNGRCIJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 4.56, HBA 7, HBD 0, PSA 77.3, QED 0.41
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(N)n(CC2CC2)c1=O
InChIKey: DELRBGXJVDQGGP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.47, ALogP 2.39, HBA 10, HBD 1, PSA 139.42, QED 0.32
Compound (SMILES): C(=C/c1ccccc1)\CSc1ccccn1
InChIKey: FJADTEIITQQHDN-RMKNXTFCSA-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 227.33, ALogP 3.89, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2CC2CCCO2)N2CCN(C3CCCC3)CC2)c1.Cl
InChIKey: NISLQBKPYOAFBX-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 456.59, ALogP 2.52, HBA 9, HBD 0, PSA 77.77, QED 0.6
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KLPQGUOKRRAJCQ-ARROIKNCSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 594.69, ALogP 4.53, HBA 6, HBD 0, PSA 84.74, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(COc2ccc(-c3[nH]ncc3-c3ccccc3)c(O)c2)cc1
InChIKey: UOXITPNOGQRKSD-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.4, ALogP 4.94, HBA 5, HBD 2, PSA 101.28, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2ccccc2)cc1
InChIKey: AGSUEVZKEZMOLO-APTRMMRNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.58, ALogP 2.87, HBA 5, HBD 2, PSA 95.94, QED 0.69
Compound (SMILES): C[C@@H]1C=CCC(=O)OC[C@H](C)C(=O)OC[C@H]2O[C@H]1C=C[C@H]2O
InChIKey: AOMFZMKHFOCBRU-XHJNMGKDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.35, ALogP 0.99, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): N=C(NNC(=O)c1cccc(F)c1)c1cc2ccccc2oc1=O
InChIKey: QVCGONQNRNSBTG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 325.3, ALogP 2.19, HBA 4, HBD 3, PSA 95.19, QED 0.29
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc2o1
InChIKey: ZUFJYRMOVXEQIB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 368.86, ALogP 3.76, HBA 4, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): COCCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C)n1
InChIKey: DBSIXBYBGAUTMU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.37, ALogP 3, HBA 6, HBD 2, PSA 106.39, QED 0.43
Compound (SMILES): CCN(Cc1ccccc1)C(c1ccccn1)c1nnnn1C1CCCCC1
InChIKey: GTVQYKPXRIFCLS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3930 nM (pChEMBL 5.406000137329102)
Descriptors: MW 376.51, ALogP 4.18, HBA 6, HBD 0, PSA 59.73, QED 0.62
Compound (SMILES): Cc1cccc([C@H]2[C@@H]3C=CCC[C@@H]3C(=O)N2Cc2ccccc2)c1
InChIKey: BNFMTZLLEGRCHO-HKBOAZHASA-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 317.43, ALogP 4.66, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=Cc1cn(CCOc2ccccc2F)c2ccccc12
InChIKey: BGRFHHVVAOWQAA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 283.3, ALogP 3.67, HBA 3, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DCOCNDWEMRLFRY-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.49, ALogP 2.09, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)cc1
InChIKey: DQZJTVYWHHCSGU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.48, ALogP 2.73, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)cc1OC
InChIKey: ADPAWRJLLBMFFW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.38, ALogP 1.9, HBA 6, HBD 5, PSA 129.15, QED 0.39
Compound (SMILES): CN(C)c1ccnc2sc(C(=O)c3ccccc3)c(N)c12
InChIKey: HRCCUOJXCGWDAT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 3.18, HBA 5, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc3cc(NC(=O)COc4ccccc4F)ccc3o2)c1
InChIKey: ZVQLQCFFAPITOT-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 376.39, ALogP 4.96, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): CC1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1
InChIKey: VDSUOWSPZRTSKD-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 23966 nM (pChEMBL 4.619999885559082)
Descriptors: MW 348.79, ALogP 3.41, HBA 7, HBD 1, PSA 97.08, QED 0.67
Compound (SMILES): C/C=C/c1ccc(OCCOCCOc2cccc3cccnc23)c(OC)c1
InChIKey: BLUMOMVZXNVWPT-ZZXKWVIFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 4.75, HBA 5, HBD 0, PSA 49.81, QED 0.48
Compound (SMILES): COC(=O)c1cc2c(N)c(C(=O)c3ccc(Cl)cc3)sc2nc1C(OC)OC
InChIKey: WKIGUIQUAPMLPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.87, ALogP 3.84, HBA 8, HBD 1, PSA 100.74, QED 0.37
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC)o2)cc1
InChIKey: URMICQPIZHBGEI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.42, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1
InChIKey: DGMKFQYCZXERLX-OAHLLOKOSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.42, ALogP 2.3, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1
InChIKey: MOSOSUPDUHNNDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.38, ALogP 2.66, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1
InChIKey: IEWDISXALSAZQR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.42, ALogP 3.25, HBA 6, HBD 1, PSA 91.81, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)CC1C(=O)NCCN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: CEOSAAZXFHTXSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.31, ALogP 3.36, HBA 4, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CCn1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: KXFYXFVWCIUKDR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.39, ALogP 3.55, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): O=C(CSC(=S)N1CCCC1)c1cc(Br)cc(Br)c1O
InChIKey: YHASDVHEIVBFTJ-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 439.19, ALogP 4.21, HBA 4, HBD 1, PSA 40.54, QED 0.56
Compound (SMILES): CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)NCc3ccco3)nc21
InChIKey: PLBYPFPYXDTYAM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.59, ALogP 4, HBA 9, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): CCOC(=O)CNc1nc(C#N)nc(N2CCOCC2)n1
InChIKey: CBKQRZMNTMRXDP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.3, ALogP -0.45, HBA 9, HBD 1, PSA 113.26, QED 0.72
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccccc3Cl)c21
InChIKey: XUMZTMHKKMRAKB-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 471.8, ALogP 3.92, HBA 3, HBD 1, PSA 66.48, QED 0.69