lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)NC(C)c1ccccc1
InChIKey: JZRONZHPJVGIEH-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 255.32, ALogP 3.19, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: WQARUVRGOHJYJX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in Gaucher patient spleen homogenate using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 486.62, ALogP 5.02, HBA 6, HBD 0, PSA 66.4, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NN=C1CCCCCCC1
InChIKey: GACICPMMFXSMQV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 267.37, ALogP 2.12, HBA 3, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): COc1ccc(OC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1
InChIKey: SOZGZXHWYPVGSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.89, ALogP 4.96, HBA 6, HBD 0, PSA 61.31, QED 0.25
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: MCADVOIZRCQYJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.75, ALogP 3.77, HBA 5, HBD 2, PSA 114.33, QED 0.41
Compound (SMILES): C1=CC2CC1CC2CN1CCN(c2ccccc2)CC1
InChIKey: XHLIVZUGWXPOEE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.4, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1cccc(Cn2cnc3c(NS(=O)(=O)c4ccc(Cl)cc4Cl)c(C)c(C)cc32)c1
InChIKey: XIFYOYNGKSQHIM-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 490.41, ALogP 5.82, HBA 5, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1Cl
InChIKey: UUZPHZGGRLELIP-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 390.2, ALogP 3.46, HBA 7, HBD 1, PSA 111.43, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: HHIKPJAUXZSOOO-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 398.81, ALogP 5.74, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XMLWRFFSPILKRO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.4, ALogP 3.27, HBA 2, HBD 1, PSA 39.34, QED 0.8
Compound (SMILES): CCC1C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)n2N=C1C
InChIKey: UWOGKYPYXMSAKD-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 344.42, ALogP 4.42, HBA 4, HBD 1, PSA 59.28, QED 0.76
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: DUBISTXDLAVGRS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.56, ALogP 4.4, HBA 4, HBD 1, PSA 41.03, QED 0.63
Compound (SMILES): O=C1[C@@H]2C(c3cccnc3)=NO[C@@H]2C(=O)N1c1ccc2ccccc2c1
InChIKey: OQXHZOSVLAWZRT-AEFFLSMTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.34, ALogP 2.53, HBA 5, HBD 0, PSA 71.86, QED 0.67
Compound (SMILES): Cn1cc(P(=S)(N2CCOCC2)N2CCOCC2)cc1P(=O)(N1CCOCC1)N1CCOCC1
InChIKey: JIRZXRUXYIPAMS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 533.57, ALogP 0.11, HBA 7, HBD 0, PSA 71.88, QED 0.47
Compound (SMILES): CCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccccc12
InChIKey: HDTXIUZDBVIKDE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.42, ALogP 4.46, HBA 5, HBD 1, PSA 55.11, QED 0.55
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: KFZQTPVAFASYPK-GOSISDBHSA-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 400.44, ALogP 3.82, HBA 7, HBD 0, PSA 79.13, QED 0.51
Compound (SMILES): CC(=O)Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1
InChIKey: RPXIIMRZGWGKAT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.33, ALogP 2.03, HBA 6, HBD 1, PSA 97.19, QED 0.73
Compound (SMILES): c1csc(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)c1
InChIKey: FZGCFWWGKRKOIY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.38, ALogP 4.18, HBA 5, HBD 0, PSA 43.85, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCc2ccccc2C1
InChIKey: XDXLFDWLSVGRAV-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 291.35, ALogP 2.57, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2cccnc2)C1
InChIKey: ONWODZLOKMXVSI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.45, ALogP 4.82, HBA 6, HBD 0, PSA 64.8, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)Cc1ccccc1
InChIKey: ZSFYEUYTDSCHFG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 268.32, ALogP 2, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CC(C)(C)c1[nH]nc2c1CCCC2
InChIKey: TZPWRACRVXDOON-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 178.28, ALogP 2.59, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=S)NC(=O)C(C)(C)C)c(Br)c1
InChIKey: KXSANEXATXVKJR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.31, ALogP 2.2, HBA 4, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)NCc2nc3cccnc3n2Cc2ccc(F)cc2)cc1OCC
InChIKey: ZWDUZVPJNYJIQN-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 448.5, ALogP 4.35, HBA 6, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): CC1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCC2=CCCCC2)C3=O)C1
InChIKey: UFKBKIRJJGPFCE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.49, ALogP 4.05, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): CC(=O)c1sc(NC(=O)CCCOc2ccccc2C)nc1C
InChIKey: XRGSBYHDGPHLGW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 3.76, HBA 5, HBD 1, PSA 68.29, QED 0.62
Compound (SMILES): CC1(C)CNC(=O)c2sc(NC(=O)c3ccccc3)nc2C1
InChIKey: RCCMCGBQXZHEHI-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 315.4, ALogP 2.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)N1CCC[C@H]1CO
InChIKey: OGKLVJMNCMVUAQ-IOKWJMSRSA-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 417.53, ALogP 1.52, HBA 5, HBD 2, PSA 89.95, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NCc2cccnc2)CC1
InChIKey: YCAJLRSRYPOMDW-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 325.43, ALogP 1.15, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCCSC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(c2ccccc2)N1
InChIKey: KSLIBBHFZJYHCI-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 405.52, ALogP 4.62, HBA 6, HBD 1, PSA 75.01, QED 0.68
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(F)cc2)c1
InChIKey: OIXVJWWQCQXVEV-ISKFKSNPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 522.37, ALogP 5.25, HBA 5, HBD 0, PSA 62.21, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc2c(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3C)cc(=O)oc2c1
InChIKey: JVWQGUZYJQUFLY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 497.58, ALogP 5.3, HBA 8, HBD 1, PSA 102.91, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(N)OC(CCl)=C(C#N)C1c1ccsc1
InChIKey: OJSXQXBMBDLIOV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.79, ALogP 2.61, HBA 6, HBD 1, PSA 85.34, QED 0.68
Compound (SMILES): O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: QLPUAVNURGUQQK-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 301.78, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CCOc1ccc(-c2nnc3sc(-c4c(OC)cccc4OC)nn23)cc1
InChIKey: RNQBUBWZTZMSEA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.45, ALogP 3.94, HBA 8, HBD 0, PSA 70.77, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1CNCCSc1nnnn1C.Cl
InChIKey: NRBQHHKWZQNYEH-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 358.27, ALogP 1.86, HBA 7, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(CC(O)COC(CC)c2ccccc2)CC1.Cl
InChIKey: GWXDHBINNOGOEC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.46, ALogP 2.29, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3cccc(O)c3)C2=O)cc1
InChIKey: NDPMWPJAICPUTG-BOPFTXTBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.53, ALogP 2.75, HBA 6, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): C=C[C@H](N)CCC(=O)O
InChIKey: PJDFLNIOAUIZSL-YFKPBYRVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 129.16, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: DWUDGWBPRCGTDK-BORMGNRHSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.62, ALogP 2.98, HBA 8, HBD 1, PSA 109.39, QED 0.45
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)CCC(=O)Nc2cc(C)on2)cc1
InChIKey: PKRQZDYXCIDDIF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.6, ALogP 3.37, HBA 7, HBD 2, PSA 123, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: YBBLWVSOSLPOOC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 268.23, ALogP 2.71, HBA 6, HBD 0, PSA 94.95, QED 0.53
Compound (SMILES): O=C(c1ccccc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1
InChIKey: GBQUOUSKDRVTGB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.4, ALogP 4.36, HBA 5, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIKey: CIKMUMKYGXKUBC-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 505.07, ALogP 5.26, HBA 7, HBD 2, PSA 83.56, QED 0.41
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c3C)nc2c1
InChIKey: CXJKYEFXMBDPII-ZRDIBKRKSA-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 413.43, ALogP 5.67, HBA 5, HBD 1, PSA 98.27, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1
InChIKey: AIIHTLLJYZUDHP-MDZDMXLPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.37, ALogP 3.1, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): CCOC(=O)CCCN1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: PMZADCSHWQBYFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.42, ALogP 2.15, HBA 7, HBD 1, PSA 85.52, QED 0.81
Compound (SMILES): Cc1cc(N2CCN(c3nc4ccccc4s3)CC2)n2ncnc2n1
InChIKey: ZKRWGPGVLZYPQJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.44, ALogP 2.37, HBA 8, HBD 0, PSA 62.45, QED 0.55
Compound (SMILES): Cl.Fc1ccccc1COc1ccccc1CNCc1ccncc1
InChIKey: SEHCBNYAYLFZSW-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 322.38, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): C=CCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: ZFWQLIDXSJOLKV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.37, ALogP 4.18, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Oc1nc(SCc2ccc(F)cc2)nc2c1cnn2-c1ccc(F)cc1
InChIKey: NSCIFUGELZRSPZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.38, ALogP 4.09, HBA 6, HBD 1, PSA 63.83, QED 0.43
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: CQNWQFDMXKTACL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.45, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): O=C(CSc1nc(O)cc(=O)n1-c1ccccc1)NC1CCCCC1
InChIKey: UYSVZHGIVDFCEO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.45, ALogP 2.48, HBA 6, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): Cl.O=C(CCN1CCC(c2ccccc2)C1)c1ccccc1
InChIKey: HTZIKQWUYGKHAK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.38, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1ccc2nc(Cl)c(CN(Cc3cccs3)C(=O)C3CC3)cc2c1
InChIKey: WUIAYOAATLYBCP-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.91, ALogP 5.2, HBA 3, HBD 0, PSA 33.2, QED 0.58
Compound (SMILES): CCN(Cc1nc(O)c2ccccc2n1)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIKey: YDUAKOMOLBDUCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.46, ALogP 4.08, HBA 6, HBD 1, PSA 79.46, QED 0.52
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIKey: VIBTXOKSWZEOQK-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 397.39, ALogP 1.1, HBA 7, HBD 0, PSA 92.53, QED 0.72
Compound (SMILES): Cc1ccc(NC(c2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1F
InChIKey: QGYSFQBCTZHGMK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.85, ALogP 6.04, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): C=CCOc1ccc(CNn2cnnc2S)cc1
InChIKey: LGFCDHXDECRMAF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.34, ALogP 1.88, HBA 6, HBD 2, PSA 51.97, QED 0.62
Compound (SMILES): On1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIKey: UMSVDCHVJXMNBC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.68, ALogP 3.59, HBA 3, HBD 1, PSA 38.05, QED 0.66
Compound (SMILES): COc1ccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1
InChIKey: WILBOGJMURCWEJ-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 479.51, ALogP 2.89, HBA 9, HBD 0, PSA 83.52, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2oc3cc(C)c(C)cc3c2C)cc1
InChIKey: HQVXNHKMAGIJNN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.39, ALogP 4.57, HBA 3, HBD 2, PSA 71.34, QED 0.74
Compound (SMILES): CCOc1cc(CNCc2ccccc2)ccc1OCc1ccc(Cl)cc1.Cl
InChIKey: JXFMEAXHLQPLIR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.9, ALogP 5.61, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): O=C(NCn1cnccc1=O)c1ccccc1
InChIKey: UJMDZFIVKVALIP-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 229.24, ALogP 0.63, HBA 4, HBD 1, PSA 63.99, QED 0.84
Compound (SMILES): Cc1nn2c(N)c(C#N)cnc2c1-c1ccc(Cl)cc1
InChIKey: QSJUNOXTYOJJIR-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 283.72, ALogP 2.81, HBA 5, HBD 1, PSA 80, QED 0.74
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-CJNGLKHVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)s1
InChIKey: MSKVYWUEYDHWBP-MDWZMJQESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 473.61, ALogP 3.43, HBA 7, HBD 3, PSA 113.08, QED 0.36
Compound (SMILES): Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1
InChIKey: BBHGOGWYKOOQFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.43, ALogP 5.48, HBA 6, HBD 0, PSA 65.74, QED 0.34
Compound (SMILES): CC(=O)NNc1nc2ccccc2s1
InChIKey: NIOFVRMZZVLLAK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 207.26, ALogP 1.76, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CCCCC2)o1
InChIKey: POEWMICVRKFUJY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.38, ALogP 4.02, HBA 4, HBD 0, PSA 59.52, QED 0.49
Compound (SMILES): CCCCCCc1cc2cc(-c3nnc(-c4ccc(C)cc4)o3)c(=O)oc2cc1O
InChIKey: LIDKCASIVMKXJT-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 404.47, ALogP 5.65, HBA 6, HBD 1, PSA 89.36, QED 0.32
Compound (SMILES): Clc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: OHHDVODXJBZTJI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.82, ALogP 4.56, HBA 6, HBD 1, PSA 60.68, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)N(C1CCCC1)C(=O)c1ccccc1S2)c1cccc(F)c1
InChIKey: OVRAWGLQMCSWLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.52, ALogP 6.13, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1
InChIKey: OXXFKJBBQYYCQD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 498.63, ALogP 4.67, HBA 7, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccco1
InChIKey: LJGXOTVZHXWBKQ-STZFKDTASA-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 461.32, ALogP 5.6, HBA 3, HBD 2, PSA 71.34, QED 0.38
Compound (SMILES): C=C(C(=O)c1ccccc1)C(C(=C)C(=O)c1ccccc1)c1ccc(OC)cc1
InChIKey: VLCGLMKWSBSFEC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.46, ALogP 5.66, HBA 3, HBD 0, PSA 43.37, QED 0.37
Compound (SMILES): CC1CCCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)c(C(F)(F)F)oc23)C1
InChIKey: HLJGASGSGIVPEH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 489.53, ALogP 6.84, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): Cc1cccc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCC2)c2ccsc2)c1
InChIKey: BTBRZKWIVFIALA-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 438.62, ALogP 5.49, HBA 4, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): COc1ccc(OC)c(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)c1
InChIKey: VARACRRNTYGWLU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.52, ALogP 1.37, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CN(C)c1ncnc2ccc(-c3cccc(C#N)c3)cc12
InChIKey: ZMKOOFNMUGPOSN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.33, ALogP 3.23, HBA 4, HBD 0, PSA 52.81, QED 0.72
Compound (SMILES): Cc1ccc(-n2ncc3c(NC(C)c4ccccc4)ncnc32)cc1
InChIKey: AXFRDGWJMVXSNR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.41, ALogP 4.3, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: QTSVGXZJJLTHRC-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 387.87, ALogP 2.07, HBA 6, HBD 1, PSA 88.6, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C[S+]([O-])Cc3ccc(Cl)cc3)o2)CC1
InChIKey: QPXRPFSWWNABGP-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 491.44, ALogP 5.31, HBA 4, HBD 0, PSA 59.75, QED 0.44
Compound (SMILES): Cc1cc(C(=O)NCCN2C(=O)S/C(=C\c3cccs3)C2=O)ccc1[N+](=O)[O-]
InChIKey: VCCMWXZYXPPIMA-GDNBJRDFSA-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 417.47, ALogP 3.43, HBA 7, HBD 1, PSA 109.62, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2)c1C
InChIKey: PGMHOFOLIPZBAO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 329.36, ALogP 1.88, HBA 4, HBD 3, PSA 100.29, QED 0.59
Compound (SMILES): Cc1cc(C(=O)Nc2c(C)nc3ccccn3c2=O)ccc1[N+](=O)[O-]
InChIKey: WMLIWTVLYQJCRS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.32, ALogP 2.47, HBA 6, HBD 1, PSA 106.61, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2F)cc1
InChIKey: IAAOKBAHNUWRJX-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 440.5, ALogP 4.23, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O)OCO3
InChIKey: WLKKUDXAQDQOIJ-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 470.5, ALogP 3.97, HBA 8, HBD 2, PSA 116.21, QED 0.47
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2csc(C(N)=O)c2)cc1C
InChIKey: IIYKQWUSPGYPNK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.4, ALogP 2.26, HBA 4, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CCCCCn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)cnc21
InChIKey: AWPMZRYLCRLAAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.47, ALogP 4.14, HBA 6, HBD 0, PSA 65.6, QED 0.48
Compound (SMILES): CCCn1c(C2CCCN2c2nc(-c3cccc(Br)c3)cs2)nc2cc(Cl)c(Cl)cc21
InChIKey: JSXRBAXYAMZAEG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 536.33, ALogP 7.98, HBA 5, HBD 0, PSA 33.95, QED 0.26