lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CCC(=O)N1C(C(=O)O)Cc1c2[nH]c2ccccc12
InChIKey: NZDWCAYIVCYIPK-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 284.31, ALogP 2.01, HBA 2, HBD 2, PSA 73.4, QED 0.84
Compound (SMILES): N#CCCCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIKey: RQPHADTXQUHGTR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.83, ALogP 3.72, HBA 4, HBD 1, PSA 76.68, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c1
InChIKey: ZBPQVDDHYOEHIS-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 462.51, ALogP 2.38, HBA 9, HBD 1, PSA 140.33, QED 0.42
Compound (SMILES): CCC(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O
InChIKey: KVPUBUPWRFRTQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.36, ALogP 0.31, HBA 8, HBD 1, PSA 113.39, QED 0.6
Compound (SMILES): CCCc1nc2oc3c(Cl)ncnc3c2c2c1CCCC2
InChIKey: GYZYKVBGDUYGFL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 301.78, ALogP 4.26, HBA 4, HBD 0, PSA 51.81, QED 0.66
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)Nc1ccccc1
InChIKey: NDMFIGJIFIOCKP-ZHZULCJRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 4.51, HBA 4, HBD 2, PSA 99.42, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)C[n+]2ccc(N(C)C)cc2)sc(C)c1C.[Cl-]
InChIKey: TWSLOVMUWYRDIS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.48, ALogP 2.53, HBA 5, HBD 1, PSA 62.52, QED 0.63
Compound (SMILES): CC(C)(C)OOC(C)(C)C
InChIKey: LSXWFXONGKSEMY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 146.23, ALogP 2.53, HBA 2, HBD 0, PSA 18.46, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: CNFPRJOTPPAZJW-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.56, ALogP 4.25, HBA 6, HBD 1, PSA 63.27, QED 0.51
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: OWZIKONQTWNRKF-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 285.35, ALogP 4.4, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12
InChIKey: AFLJNINVGDQBOC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.3, ALogP 2.45, HBA 6, HBD 1, PSA 72.43, QED 0.59
Compound (SMILES): CCC(C)NC(=O)Cn1cnc2sc(C)cc2c1=O
InChIKey: ZUVFOOYJEDNZQO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 279.37, ALogP 1.68, HBA 5, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccco3)C2)c1
InChIKey: MYHLZRNJGMUGRE-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 473.58, ALogP 3.89, HBA 6, HBD 1, PSA 109.05, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NC(=O)c2nnc(O)c3ccccc23)ccc1C
InChIKey: MEVPZEUYLOMBND-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.49, ALogP 2.93, HBA 6, HBD 2, PSA 112.49, QED 0.64
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])C12CC3CC(CC(C3)C1)C2
InChIKey: MWTSSRQBQIHWBR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.43, ALogP 3.2, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc2c(c1)OCCO2
InChIKey: JNDNPBRGNBHMTR-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 368.42, ALogP 2.77, HBA 7, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1cccs1
InChIKey: JSVDJDZFCCPNLJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.45, ALogP 3.16, HBA 6, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(C(=O)Nc4cccc(C#N)c4)C3)C2)cc1
InChIKey: XZWFYTOOSBTSCF-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.5, ALogP 3.73, HBA 4, HBD 1, PSA 85.67, QED 0.82
Compound (SMILES): O=C1C=C2C[C@]3(O)COc4cc(O)ccc4C3=C2C=C1O
InChIKey: MLWIYODOURBGPI-INIZCTEOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.27, ALogP 1.62, HBA 5, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): CC1CCN(C(=O)CSc2ccc(-c3ccccc3)nn2)CC1
InChIKey: CXHBUTOGEOTVRV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.45, ALogP 3.49, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): Cc1cc(N2CCN(c3ccc(F)cc3)CC2)nc2cc(O)ccc12
InChIKey: JXDTUVCWVHPEIQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.4, ALogP 3.71, HBA 4, HBD 1, PSA 39.6, QED 0.77
Compound (SMILES): CCCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIKey: AFKPJIFZOVOIQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.49, ALogP 5.35, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): CC(C)c1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIKey: DOQZLYHJAPRIQA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.49, ALogP 3.97, HBA 5, HBD 1, PSA 97.39, QED 0.86
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
InChIKey: BYZMCABVSZHHKO-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 440.52, ALogP 4, HBA 5, HBD 1, PSA 96.69, QED 0.65
Compound (SMILES): Cc1cc(OC(=O)c2c(F)cc(F)cc2F)nc(C)n1
InChIKey: UKPFQPJMKCRAEA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.22, ALogP 2.73, HBA 4, HBD 0, PSA 52.08, QED 0.79
Compound (SMILES): CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: IMLCZQBQALOTMS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 396.43, ALogP 5.01, HBA 3, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)nc1)c1cccs1
InChIKey: SWKQKODCYGACJG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.36, ALogP 2.23, HBA 5, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): CC(C)c1ccc(NC(S)=NN2C(C)CCCC2C)cc1
InChIKey: BUTKNTYVLIJWGY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.49, ALogP 4.69, HBA 2, HBD 2, PSA 27.63, QED 0.48
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
InChIKey: DFLRUMRQZKFKRX-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 344.41, ALogP 3.54, HBA 5, HBD 0, PSA 69.67, QED 0.56
Compound (SMILES): CCCCc1nnc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)s1
InChIKey: FAZUDZBBSSZNOU-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 373.43, ALogP 3.31, HBA 7, HBD 1, PSA 94.32, QED 0.64
Compound (SMILES): COc1cc(Cl)ccc1N=C(S)N(CCCN1CCOCC1)Cc1cn(C)c2ccccc12
InChIKey: RORPXDNXKUJQBQ-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 487.07, ALogP 4.98, HBA 5, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)N1CCCC(C(=O)Nc2cccc(C)c2C)C1
InChIKey: LMAQDESVPXCBAL-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 381.48, ALogP 4.19, HBA 3, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccccc2)CC1
InChIKey: NGQMYLVXQVGHMT-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 444.56, ALogP 3.45, HBA 4, HBD 1, PSA 55.89, QED 0.49
Compound (SMILES): COc1ccc(Cn2c(SCc3ccc(C(=O)NCc4ccccc4F)cc3)nc3cccnc32)cc1
InChIKey: XFUKKXOBODNAFN-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 512.61, ALogP 5.85, HBA 6, HBD 1, PSA 69.04, QED 0.25
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccsc2)C2=C(O)CCCC2=N1
InChIKey: DHMPJIFRFGHPSP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.46, ALogP 3.42, HBA 5, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): CCn1c(S)nnc1-c1ccc([N+](=O)[O-])cc1
InChIKey: JNZXGFSUVHHLKG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 250.28, ALogP 2.16, HBA 6, HBD 1, PSA 73.85, QED 0.51
Compound (SMILES): COc1cc(CNC2CCCCCC2)cc(OC)c1OC
InChIKey: LKZYJHOBZAMOTO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.41, ALogP 3.52, HBA 4, HBD 1, PSA 39.72, QED 0.81
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(c1cccc(F)c1)C(C#N)=C(N)O2
InChIKey: NYPLNLPOGVPRIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.3, ALogP 0.44, HBA 7, HBD 1, PSA 103.04, QED 0.82
Compound (SMILES): Cc1cc2n(n1)SC(Nc1ccc(F)cc1)N2
InChIKey: FKJFCPIPXDQLID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 250.3, ALogP 2.65, HBA 5, HBD 2, PSA 41.88, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(O)cc2)C1=O
InChIKey: BNTTYXJVGBFOOR-XDHOZWIPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.41, ALogP 3.89, HBA 5, HBD 1, PSA 66.84, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1/C=C/c1ccccc1
InChIKey: COJFMGKASSIZIX-BOLDSZDNSA-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 356.45, ALogP 3.24, HBA 5, HBD 0, PSA 58.97, QED 0.78
Compound (SMILES): CN(c1ccccc1)c1nc2ccsc2c(=O)s1
InChIKey: MESMPGDSDNSESV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.37, ALogP 3.49, HBA 5, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): O=C1CC(N2CCOCC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: RGIPJBFUQNKTGH-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 329.18, ALogP 1.96, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1ccc2c(c1)nc1n2CCOC1
InChIKey: ZPUANVCROPCVAG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.83, ALogP 3.19, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccccc1
InChIKey: DFHHBGRWPZJXGB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.51, ALogP 2.82, HBA 4, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): N=C(NOC(=O)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: MWFNCBHRLALLGC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.72, ALogP 1.64, HBA 4, HBD 2, PSA 74.65, QED 0.47
Compound (SMILES): Cl.Oc1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: FABUBHYRWJUMHH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.28, ALogP 3.83, HBA 5, HBD 2, PSA 71.18, QED 0.54
Compound (SMILES): Cc1cnc(NC(=O)Cc2c[nH]c3ccccc23)s1
InChIKey: OPCSLLCSWLGPJK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 271.35, ALogP 3.11, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: OSZDYQYWWPQMMW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.82, ALogP 4.53, HBA 6, HBD 1, PSA 90.66, QED 0.61
Compound (SMILES): Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O
InChIKey: NVBNDZZLJRYRPD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.4, ALogP 5.11, HBA 5, HBD 2, PSA 67.27, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1
InChIKey: GPKJPOBHBRFCCX-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 471.56, ALogP 4.11, HBA 9, HBD 0, PSA 115.22, QED 0.33
Compound (SMILES): CCCCN=C(S)NCCN1CCCCC1.O=C(O)C(=O)O
InChIKey: CEXIWSVTADVOEI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 243.42, ALogP 2.15, HBA 2, HBD 2, PSA 27.63, QED 0.32
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1
InChIKey: XECZONOOSBWFMI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.46, ALogP 3.53, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): CC(=O)n1c2ccccc2c2nc3ccccc3nc21
InChIKey: VOKVXGKRVFYGLA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.28, ALogP 3.4, HBA 4, HBD 0, PSA 47.78, QED 0.49
Compound (SMILES): O=C1CCCc2c1cc(C(=O)NC1CCSC1=O)c(=O)n2-c1ccccc1
InChIKey: GTJCWZXNGJKVLA-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 382.44, ALogP 2.12, HBA 6, HBD 1, PSA 85.24, QED 0.88
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc2c(c1)OCO2
InChIKey: AJFCJUXKVQREAZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 3.94, HBA 7, HBD 1, PSA 70.31, QED 0.44
Compound (SMILES): Cc1cc(N2CCC(C(=O)NC3CC3)CC2)nc(-c2ccccc2)n1
InChIKey: KYXOWNYVHUFZRN-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 336.44, ALogP 2.95, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)NCc4ccc(OC(C)C)cc4)c32)cc1
InChIKey: KVIAZFQYPOVOEF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.56, ALogP 4.22, HBA 6, HBD 1, PSA 78.15, QED 0.45
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BLQONRUDPRMAHL-DZNDNOMISA-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 500.6, ALogP 4.58, HBA 5, HBD 2, PSA 93.73, QED 0.4
Compound (SMILES): C=C(C)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: HVEFFQCCBZFNND-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.49, ALogP 2.46, HBA 6, HBD 1, PSA 75.92, QED 0.68
Compound (SMILES): Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1.[Cl-]
InChIKey: VHZLGMFKFMEISP-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 433.53, ALogP 4.6, HBA 4, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cncc(Br)c2)nc1C
InChIKey: NPMSJZXOPSRKGK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.23, ALogP 3.04, HBA 6, HBD 1, PSA 81.18, QED 0.84
Compound (SMILES): Cc1ccc(CNC(=O)C2(CC(C)C)C=CCN2C(=O)c2ccccc2)o1
InChIKey: ILMHCVHOTNVPAI-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 366.46, ALogP 3.7, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): O=C(NNc1ccccn1)C(=O)NNS(=O)(=O)c1ccc(F)cc1
InChIKey: QDSNHMCNOMYRAA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 353.34, ALogP -0.33, HBA 6, HBD 4, PSA 129.29, QED 0.43
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: GSULGEVEOFUZEE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 487.54, ALogP 5.24, HBA 5, HBD 1, PSA 109.62, QED 0.27
Compound (SMILES): O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCC2(CC1)OCCO2
InChIKey: JJCUKKLIDHDBEB-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 365.39, ALogP 1.83, HBA 6, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1
InChIKey: HRMAKSAOLTUDMZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.44, ALogP 4.17, HBA 4, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): CCCn1c(C)cc(=O)c2cc(NC(=O)c3cnccn3)ccc21
InChIKey: UQARCGXBFYJUNH-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 322.37, ALogP 2.76, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3Cc2cccc(Cl)c2)C1
InChIKey: MWSUIKCFFGYFPA-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 479.99, ALogP 3.88, HBA 6, HBD 0, PSA 64.31, QED 0.45
Compound (SMILES): C/C=C/c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: LBIVUYDFHLLJJG-AATRIKPKSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 357.41, ALogP 3.76, HBA 5, HBD 1, PSA 66.02, QED 0.78
Compound (SMILES): COc1cc2nc(O)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: DOCBXBUYXFDSFQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 322.32, ALogP 2.67, HBA 7, HBD 1, PSA 81.77, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: GIEIREADKHSEBF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 463.54, ALogP 1.8, HBA 7, HBD 2, PSA 124.89, QED 0.39
Compound (SMILES): COc1cc(NC(=O)Cn2cc(S(=O)(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc(OC)c1OC
InChIKey: ALFMQAHKJARRFO-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 529.62, ALogP 3.09, HBA 8, HBD 1, PSA 116.17, QED 0.48
Compound (SMILES): O=C(Nc1ccncc1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: LWVIUOVTDNHULR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.47, ALogP 2.67, HBA 5, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): Cc1ccsc1-c1nc(CSCC(=O)N2CCC3(CC2)OCCO3)c(C)o1
InChIKey: QRUTVCISCHPAJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.55, ALogP 3.62, HBA 7, HBD 0, PSA 64.8, QED 0.75
Compound (SMILES): CC(Sc1ccccc1)C(=O)NN=C1CCCC1
InChIKey: IRYKSGZUIMVJJV-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 262.38, ALogP 3.21, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(NN1C(=O)c2cc(Br)ccc2NC1c1c(O)ccc2ccccc12)c1ccc2c(c1)OCO2
InChIKey: XXJPNNUTBSHKEF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 532.35, ALogP 4.95, HBA 6, HBD 3, PSA 100.13, QED 0.35
Compound (SMILES): CCSc1nc2c(c(=O)n1Cc1ccccc1)SC(C)C2
InChIKey: JGCOOJKSNPWWAC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.47, ALogP 3.44, HBA 5, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COc1ccccc1-c1nc(C(F)(F)F)c(OC)o1
InChIKey: IPPYGPISQJJFJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.21, ALogP 3.38, HBA 4, HBD 0, PSA 44.49, QED 0.86
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1
InChIKey: QOSMYNYOZSLKPX-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 426.52, ALogP 4.2, HBA 8, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): O=S(=O)(NCCSCc1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2
InChIKey: PNPRKQFGNGQFGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.37, ALogP 3.98, HBA 5, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCSc1ncccn1
InChIKey: PWYPNUCUNLAZFU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.53, ALogP 1.65, HBA 10, HBD 0, PSA 90.84, QED 0.32
Compound (SMILES): COc1cccc(-c2cc(NCc3ccccc3OC)ncn2)c1
InChIKey: MWWKSUWOTCVNTE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): C=CCNC(=S)N(Cc1ccccc1)Cc1ccccc1
InChIKey: IPNYWESNDBXTQP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.44, ALogP 3.75, HBA 1, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: JDLVXRIHBQJQAX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.26, ALogP 4.97, HBA 5, HBD 1, PSA 68.02, QED 0.53