lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc(OC)c1OC
InChIKey: DTWJCTHGRXJKBR-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 378.43, ALogP 3.96, HBA 6, HBD 0, PSA 72.96, QED 0.58
Compound (SMILES): CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1
InChIKey: WSOOMQTXBYIEGX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 324.39, ALogP 2.02, HBA 8, HBD 3, PSA 128.23, QED 0.49
Compound (SMILES): Cc1ccccc1CNC(=O)/C=C\C(=O)O
InChIKey: BKKZQNWPXQGNMN-SREVYHEPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.24, ALogP 1.25, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Cc1nc2ccn(Cc3cccs3)c(=O)c2cc1C(=O)NCc1ccccc1
InChIKey: CSPMTGADFCJMQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.48, ALogP 3.74, HBA 5, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): CN(C)c1ccc(N=Nc2ccccc2C(=O)OCC(=O)N2CCCC2)cc1
InChIKey: NRTRCBSHYYCHQV-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 380.45, ALogP 3.95, HBA 6, HBD 0, PSA 74.57, QED 0.56
Compound (SMILES): O=C(O)c1nccnc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: PWOQIUQFNNEYTO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 312.33, ALogP 1.14, HBA 5, HBD 1, PSA 86.63, QED 0.91
Compound (SMILES): CC1(C)Cc2c(C#N)c(O)nc(-c3ccco3)c2CS1
InChIKey: HFQQRNXBYMJTFS-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 286.36, ALogP 3.49, HBA 5, HBD 1, PSA 70.05, QED 0.87
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1OC
InChIKey: XWJPXAHSBCHMBN-IZZDOVSWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.47, ALogP 2.74, HBA 7, HBD 1, PSA 86.33, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(=O)C3CCCO3)cc2)ccc1Br
InChIKey: FXRIMHMLPNSELN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.28, ALogP 4.13, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1
InChIKey: POXHLXSZDWWNTI-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 472.5, ALogP 3.72, HBA 6, HBD 1, PSA 102.01, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: OFYDBUHSZGFDPZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.39, ALogP 4.59, HBA 3, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccs1
InChIKey: QMPKWVQYWBKTCB-YFHOEESVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 263.32, ALogP 2.05, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CC(C)c1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1
InChIKey: APAPDZCWPMWXHL-GOSISDBHSA-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 308.4, ALogP 5.48, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): O=C1C2C3CCC(C3)C2C(=O)N1CNc1ccc(F)cc1
InChIKey: CILZUPZEDAHCLB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.32, ALogP 2.23, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(Cl)cc2)cc1
InChIKey: VALNTIIDBCDRCW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.92, ALogP 4.41, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C2=COCCO2)c([N+](=O)[O-])c1
InChIKey: UKJFYLLOUWIGIY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.27, ALogP 1.27, HBA 7, HBD 1, PSA 117, QED 0.49
Compound (SMILES): COc1ccc2nc(NC(=O)c3nc(SCc4ccc(F)cc4)ncc3Cl)sc2c1
InChIKey: HWULAXZFDVNOAH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.94, ALogP 5.43, HBA 7, HBD 1, PSA 77, QED 0.31
Compound (SMILES): O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCN3CCOCC3)nn12
InChIKey: ALFOLCNABIRFNY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 457.56, ALogP 3.87, HBA 8, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)Nc4ccc(Cl)cc4Cl)c3)CC2)c1
InChIKey: ZICZKLBDHNYMSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 536.46, ALogP 5.51, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)o1
InChIKey: RBQDMCUEXGGETR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.35, ALogP 4.45, HBA 5, HBD 0, PSA 68.71, QED 0.62
Compound (SMILES): CNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: ASSPHASQECFTKF-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.23, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): COCCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NCc1cccs1
InChIKey: JRFAGZKNWDXQOA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.98, ALogP 4.32, HBA 6, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)c2c(C)cccc2n1C
InChIKey: VIROANVGWOZXFO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.51, ALogP 3.03, HBA 6, HBD 1, PSA 66.81, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)CCc2cn(Cc3ccccc3Cl)c3ccccc23)c(OC)c1
InChIKey: OZIFGIQNLGQRSH-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, ALogP 5.65, HBA 4, HBD 1, PSA 52.49, QED 0.32
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: LJGZQNJELGQPPJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.4, ALogP 2.6, HBA 8, HBD 1, PSA 95.98, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccc3ccccc3c2)cc1OC
InChIKey: OOVFRTLCHCEDEW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.5, ALogP 4.31, HBA 4, HBD 1, PSA 47.56, QED 0.59
Compound (SMILES): O=C(c1c[nH]c(C(=O)N2CCN(Cc3ccccc3)CC2)c1)C1CCCCC1
InChIKey: RGVGBGYBRWUYHC-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 379.5, ALogP 3.74, HBA 3, HBD 1, PSA 56.41, QED 0.81
Compound (SMILES): Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nc2s1
InChIKey: PGNBJVSFGBPXFM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.56, ALogP 4.37, HBA 8, HBD 1, PSA 102.66, QED 0.43
Compound (SMILES): Cc1cc2c(NC(=O)Nc3ccccc3)cccc2nn1
InChIKey: BCOWKWPZIYVPAF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.31, ALogP 3.58, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1sc2c(O)cc(O)nc2c1C#N
InChIKey: MAZLLCADOIRINS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.91, ALogP 4.28, HBA 8, HBD 3, PSA 115.47, QED 0.51
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccco2)cc1
InChIKey: YOUZYXOPBZHMJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 3.24, HBA 8, HBD 1, PSA 95.07, QED 0.55
Compound (SMILES): N#Cc1ccccc1OCCCN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: MMMSSTZGOWZFIX-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 334.46, ALogP 4.28, HBA 3, HBD 0, PSA 36.26, QED 0.71
Compound (SMILES): COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1OC
InChIKey: ODVRZDGYVBUNSQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.59, ALogP 4.46, HBA 10, HBD 1, PSA 103.53, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCCCCC2)s1
InChIKey: JCPJQXBRBFULNH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.33, ALogP 3.03, HBA 4, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12
InChIKey: PCUKSORHVCQTCV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.56, ALogP 2.55, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: HZAKGVDUXOAJNF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.44, ALogP 3.16, HBA 6, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): CC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O
InChIKey: PNBALNBXZGZUSR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.34, ALogP 2.63, HBA 4, HBD 1, PSA 63.33, QED 0.92
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCC3
InChIKey: ZOOLZEWFARNRQV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 2.38, HBA 7, HBD 1, PSA 77.68, QED 0.86
Compound (SMILES): CCCC(=O)N(Cc1cc2ccccc2nc1O)c1ccccc1OC
InChIKey: UWIMDDHXRNGAQA-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 350.42, ALogP 4.28, HBA 4, HBD 1, PSA 62.66, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: PKVPPFNWXFNWNT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.41, ALogP 2.64, HBA 7, HBD 1, PSA 88.31, QED 0.61
Compound (SMILES): Cc1ccc(-n2c(SCc3cccc(F)c3)nc3[nH]ncc3c2=O)cc1C
InChIKey: GULGRFMVMBPJBW-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 380.45, ALogP 4.16, HBA 5, HBD 1, PSA 63.57, QED 0.43
Compound (SMILES): CCC1(C)N=c2c(c(=O)n(C)c(=O)n2C)=NO1
InChIKey: VTSHMTLSYJQKSI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.25, ALogP -1.61, HBA 7, HBD 0, PSA 77.95, QED 0.59
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(Cl)cc3)c[n+]3ccccc23)cc1.[Br-]
InChIKey: LTTXFSBKIKORKG-UHFFFAOYSA-M
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 349.84, ALogP 4.6, HBA 2, HBD 0, PSA 18.26, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
InChIKey: JNANFNHQVQSCER-RMKNXTFCSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 327.81, ALogP 3.1, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): Cc1ccc(-n2nnnc2SCn2nnc3ccccc3c2=O)cc1
InChIKey: LZIPFMPKOGFIDS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.4, ALogP 1.83, HBA 9, HBD 0, PSA 91.38, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)C2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: XEEBELPYMSXFKW-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 3.65, HBA 3, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CCC(=O)N1Cc2ccccc2-c2ccccc2C1=O
InChIKey: NPORAUQTZGOFCZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.31, ALogP 3.25, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: XDLMJYQCXXTTDB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.53, ALogP 4.3, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1OC
InChIKey: SESVZRBQAJWIIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.48, ALogP 3.73, HBA 7, HBD 1, PSA 97.83, QED 0.59
Compound (SMILES): O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: YDHMCGNBOUZUKQ-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 460.92, ALogP 2.81, HBA 7, HBD 0, PSA 88.39, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)CSc1nc(NCc2ccc(OC)cc2)c2ccccc2n1
InChIKey: WOFDPTADXVJQFL-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 424.57, ALogP 4.6, HBA 6, HBD 1, PSA 67.35, QED 0.38
Compound (SMILES): O=C(CN1CCCCC1)Nc1scc2c1c(=O)oc1ccccc12
InChIKey: PYGCCTOKPOIZGS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.42, ALogP 3.43, HBA 5, HBD 1, PSA 62.55, QED 0.74
Compound (SMILES): CC(=O)N1c2ccccc2CC1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIKey: HTKHZFJOGPXXOY-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 397.91, ALogP 3.27, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(C(=O)c2ocnc2C)CC1
InChIKey: QGHVTUKXXXSMNZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.39, ALogP 2.57, HBA 5, HBD 0, PSA 72.64, QED 0.78
Compound (SMILES): CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)c4ccc(C)c(C)c4)o3)cs2)cc1
InChIKey: FSMLQLODAXCEND-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.62, ALogP 5.85, HBA 9, HBD 1, PSA 90.14, QED 0.22
Compound (SMILES): O=c1cc(-c2ccsc2)oc2cc(-c3ccc4c(c3)OCO4)ccc12
InChIKey: NPGVMZPVQKGIMH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.38, ALogP 4.92, HBA 5, HBD 0, PSA 48.67, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1
InChIKey: QUYQFUKMMWQSHB-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 366.4, ALogP 2.73, HBA 5, HBD 3, PSA 114.18, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1.OC(CNCC1CCCO1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: SVAREETWBVOWNB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.31, ALogP 4.23, HBA 4, HBD 2, PSA 46.42, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2c(OC)cccc2OC)c(C#N)c1C
InChIKey: HVUFJKLYACFHPH-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 401.49, ALogP 3.68, HBA 6, HBD 1, PSA 91.66, QED 0.76
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3cccnc3Cl)C2=O)cc1
InChIKey: OKNXUHKNLBVFOF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.81, ALogP 2.45, HBA 4, HBD 2, PSA 91.4, QED 0.64
Compound (SMILES): O=C(CCC(=O)c1cccs1)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: WORBXEUFZSLNEJ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 404.44, ALogP 1.83, HBA 7, HBD 0, PSA 97.13, QED 0.52
Compound (SMILES): CN(C)CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc2c1=O
InChIKey: VSWDOFUKBMWGEY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 502.67, ALogP 5.27, HBA 7, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): Cc1cccc(-c2nnc(SCC#N)n2-c2ccccc2)c1
InChIKey: WMZWQCYVBJMYDV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.39, ALogP 3.86, HBA 5, HBD 0, PSA 54.5, QED 0.69
Compound (SMILES): O=C(NC1CC1)C1CCCN(C(=O)Nc2ccc(F)cc2)C1
InChIKey: VPIPSFQXICUSLW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 305.35, ALogP 2.35, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1
InChIKey: OETJYRUCVMYPMB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 3.3, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(CC(O)COC2CC(C)CC(C)(C)C2)CC1.Cl
InChIKey: RNFQMRSJBYQUAU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 2.35, HBA 5, HBD 1, PSA 62.24, QED 0.79
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1
InChIKey: ZIEDBHZANPUQSY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 3.54, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cccs3)nc3ccccc23)c(OC)c1
InChIKey: AWRWMDQJDPTYLQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 404.49, ALogP 4.91, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): Cc1ccc(C)c(C(=O)COc2ccccc2[N+](=O)[O-])c1
InChIKey: HCUCHSNADJUAJW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.3, ALogP 3.47, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): O=C(NCC(=O)N(Cc1cccs1)C(C(=O)NC1CCCCC1)c1ccco1)c1ccco1
InChIKey: HBMXIHZWTOGGCD-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 469.56, ALogP 3.88, HBA 6, HBD 2, PSA 104.79, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIKey: BFQBLASEEQFEEV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.56, ALogP 1.91, HBA 9, HBD 0, PSA 94.6, QED 0.42
Compound (SMILES): C=C(C)CSCc1nc2ccccc2[nH]1
InChIKey: LXCKMVZJZMRYST-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 218.32, ALogP 3.37, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1ccccc1Cl)c1cccs1
InChIKey: GVUCBTUKYVLGSX-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.74, ALogP 2.48, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)NC(=O)CSc1cccc[n+]1[O-]
InChIKey: ULXDCZZFHWMFOF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.35, ALogP 1.38, HBA 5, HBD 1, PSA 82.34, QED 0.51
Compound (SMILES): O=C(COC(=O)CCc1c[nH]c2ccccc12)NC1CCS(=O)(=O)C1
InChIKey: DBSIDKMQRGUMDX-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 364.42, ALogP 0.95, HBA 5, HBD 2, PSA 105.33, QED 0.74
Compound (SMILES): O=C(c1cncs1)N1CCCC(CNS(=O)(=O)c2cccs2)C1
InChIKey: SQBPGBOFDAVHDL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.51, ALogP 2.04, HBA 6, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIKey: SWPGKRORGRDTII-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 342.85, ALogP 1.25, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: JFSHXRHECVUSPN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.62, ALogP 5.42, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CN1CCc2c(n(CC(O)CN3C(=O)c4ccccc4S3(=O)=O)c3ccccc23)C1=O
InChIKey: JGQUYGWGZVKDTB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 1.47, HBA 6, HBD 1, PSA 99.92, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4cc(Cl)cc(Cl)c4)ccc3F)CC2C)cc1
InChIKey: IRTXXMYYIGEWOV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 536.46, ALogP 5.59, HBA 4, HBD 1, PSA 69.72, QED 0.46
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: RWGUUUHHMXJKJF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.8, ALogP 2.76, HBA 6, HBD 1, PSA 108.93, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c1ncnc(N(C)C)c1n2C
InChIKey: LZIHHOWOYPDLSX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.31, ALogP 2.2, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): O=C(CSc1nnc2ccccn12)NCc1cccs1
InChIKey: JCTQNMUYYDNAMC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.4, ALogP 2.2, HBA 6, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: QMPITUICLNYWSH-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 366.25, ALogP 4.47, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): Cc1cccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: OKHKBUULHCBLJI-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 382.42, ALogP 4.13, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccc(OCCO)c(OC)c3)C2=O)ccc1OCCO
InChIKey: PGWQQIFDEYGVQV-IWGRKNQJSA-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 440.49, ALogP 3.28, HBA 7, HBD 2, PSA 94.45, QED 0.55
Compound (SMILES): S=C(NCc1ccco1)N1CCN(c2ccccn2)CC1
InChIKey: OPCYVXWQRFWCIV-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 302.4, ALogP 1.87, HBA 4, HBD 1, PSA 44.54, QED 0.87
Compound (SMILES): Fc1cccc(NC(S)=NCc2ccccc2Cl)c1
InChIKey: WIKZVRMALNXBIW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.78, ALogP 4.38, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccco1
InChIKey: ZGBOTUFBKWFGBF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.33, ALogP 4.14, HBA 4, HBD 1, PSA 68.02, QED 0.62