lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NC(C)CCc2ccccc2)c(O)c1
InChIKey: RHEHPKQKXHMIOS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 3.15, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1cccc(CS(=O)(=O)c2nnnn2CC(C)C)c1
InChIKey: LXLRUHKZCKCCAJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 310.38, ALogP 1.31, HBA 7, HBD 0, PSA 86.97, QED 0.8
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)c1
InChIKey: ZVNXMWNKOPAONW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.57, ALogP 4.35, HBA 5, HBD 0, PSA 66.65, QED 0.59
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)nc(C)n3C)c1OC
InChIKey: ABPPZBWHTXZLOV-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 311.39, ALogP 3.51, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c(C)c1
InChIKey: HLOSOENDGHVMBD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.49, ALogP 2.42, HBA 7, HBD 3, PSA 114.93, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nccc2-c2c(-c3ccccc3)noc2C)cc1
InChIKey: XFUBAMRHINDIFQ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 379.44, ALogP 4.06, HBA 6, HBD 0, PSA 77.99, QED 0.53
Compound (SMILES): COC(=O)c1ccc(CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)o1
InChIKey: ITNDJQAYAQIRCS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 376.39, ALogP 1.01, HBA 10, HBD 0, PSA 109.22, QED 0.38
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCc1ccccn1
InChIKey: SVRRWFHFTWOPKQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 552.63, ALogP 5.72, HBA 8, HBD 0, PSA 98.94, QED 0.23
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(=O)OC)CCC2
InChIKey: ZIXWTCDUSCPCSP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.28, ALogP 3.25, HBA 6, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O
InChIKey: DSJPZGLFJLNLSH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.37, ALogP 2.3, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cc(CC)on2)C1
InChIKey: GLDIMHYDOBYBLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.89, ALogP 3.92, HBA 5, HBD 0, PSA 72.64, QED 0.68
Compound (SMILES): Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1
InChIKey: ACAPZKCRDPYIJW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.41, ALogP 4.09, HBA 3, HBD 0, PSA 46.34, QED 0.84
Compound (SMILES): CNCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: PMXMNVOORAYUAL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 283.42, ALogP 4, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1
InChIKey: ZSIIVCZRLGNNHQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.38, ALogP 4.13, HBA 6, HBD 0, PSA 68.19, QED 0.56
Compound (SMILES): O=C(O)COCc1nc2ccccc2[nH]1
InChIKey: QQCDVGPTWGIYAK-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 206.2, ALogP 1.16, HBA 3, HBD 2, PSA 75.21, QED 0.79
Compound (SMILES): Cn1c(COc2ccccc2)nnc1SCc1nc2ccccc2[nH]1
InChIKey: RCHCIWPGEBKJNV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.44, ALogP 3.56, HBA 6, HBD 1, PSA 68.62, QED 0.54
Compound (SMILES): CC1=NOC(=O)/C1=C/c1ccc2c(c1)OCO2
InChIKey: YQZOINRTUOVWGH-RUDMXATFSA-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 231.21, ALogP 1.73, HBA 5, HBD 0, PSA 57.12, QED 0.55
Compound (SMILES): N#C/C(=C(\O)Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: PGVUSPKHZGDORP-DTQAZKPQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 275.31, ALogP 3.6, HBA 3, HBD 2, PSA 72.7, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)CCc2nc3ccccc3nc2O)o1
InChIKey: SGTQUPZGIHJJBN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.36, ALogP 2.78, HBA 8, HBD 1, PSA 111.75, QED 0.63
Compound (SMILES): Cc1ccccc1CNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1cccs1
InChIKey: RJPRXZLRMPUPMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.59, ALogP 3.07, HBA 6, HBD 2, PSA 92.34, QED 0.54
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
InChIKey: HLYBVNMWHGALAO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 547.01, ALogP 6.45, HBA 5, HBD 1, PSA 67.87, QED 0.31
Compound (SMILES): Cc1cc2cc3c(O)nc(O)nc3nc2cc1C
InChIKey: FSOQDJAHSRUDCZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.25, ALogP 2.21, HBA 5, HBD 2, PSA 79.13, QED 0.59
Compound (SMILES): COc1ccc(CN2C(=O)CC(=O)NC2=S)cc1
InChIKey: URDDEVYGSIYQHB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 264.31, ALogP 0.83, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(SC)c(F)cnc1=O
InChIKey: CNZABEHOVRASGJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP 1.53, HBA 7, HBD 1, PSA 90.29, QED 0.5
Compound (SMILES): O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NCCc1ccccc1F
InChIKey: SVQDRJZRKANZKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.39, ALogP 4.11, HBA 4, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O
InChIKey: LESHKYOXMGUUAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 3.19, HBA 5, HBD 2, PSA 92.16, QED 0.91
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIKey: YSHUQTAUMGCHRH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.53, ALogP 3.76, HBA 6, HBD 0, PSA 68.96, QED 0.6
Compound (SMILES): CCOC(=O)C1OC1c1ccccc1
InChIKey: GOMAKLPNAAZVCJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 192.21, ALogP 1.69, HBA 3, HBD 0, PSA 38.83, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(O)n3n2)cc1
InChIKey: AHOQYIQYQUWIHW-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 345.36, ALogP 3.06, HBA 6, HBD 2, PSA 92.41, QED 0.6
Compound (SMILES): O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: PUMSPUNCRYXTSF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.75, ALogP 3.09, HBA 4, HBD 2, PSA 84.27, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: HTAJVYSHVBBKFP-SNLOLGNNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 579.7, ALogP 3.85, HBA 7, HBD 0, PSA 89.67, QED 0.31
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccc(OC)c3)c2n1
InChIKey: HCYKSGWPEWZZJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.51, ALogP 3.83, HBA 8, HBD 1, PSA 86.86, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(Br)ccc1OC
InChIKey: OITONLXAEQJJKF-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 322.22, ALogP 2.49, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C
InChIKey: GJWFAJZZPLUEFK-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 367.47, ALogP 2.72, HBA 5, HBD 1, PSA 81.7, QED 0.56
Compound (SMILES): O=C(C(=O)N1CCN(c2ccccc2)CC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIKey: UJSVFNOZWFIFJD-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 472.59, ALogP 3.58, HBA 5, HBD 0, PSA 65.86, QED 0.42
Compound (SMILES): CC(C)(C)c1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: GCTRLJKQRNSIOZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.24, ALogP 2.77, HBA 3, HBD 1, PSA 71.82, QED 0.59
Compound (SMILES): COc1ccc(-c2csc(-c3[nH]cnc3N)n2)cc1
InChIKey: BMAZGPFUYPMOHV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.33, ALogP 2.79, HBA 5, HBD 2, PSA 76.82, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)noc1-2
InChIKey: XQEPOUXTSXDHCZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.49, ALogP 4.56, HBA 6, HBD 1, PSA 82.18, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2c(-c3cc(Cl)c(OC)c(Cl)c3)noc2C)cc1
InChIKey: XVLAATDFYXYTCW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.28, ALogP 4.9, HBA 5, HBD 1, PSA 73.59, QED 0.61
Compound (SMILES): CCC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: DQVCCVRCBNWBMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.43, ALogP 5.31, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C
InChIKey: NYBXYMGDFWQVNQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.56, ALogP 3.85, HBA 7, HBD 2, PSA 111.44, QED 0.22
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3OC)ccc2N2CCCCC2)cc1
InChIKey: LPANNNJOSORAJU-LICLKQGHSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.64, ALogP 5.15, HBA 6, HBD 2, PSA 96.97, QED 0.38
Compound (SMILES): Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(O)nc2cc1C
InChIKey: IFTXIGHTKBSFHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.46, ALogP 4.72, HBA 6, HBD 1, PSA 85.03, QED 0.49
Compound (SMILES): CCn1c(=S)sc2c(=O)n(CC(=O)NC(C)CCc3ccccc3)c(C)nc21
InChIKey: CADBYMBVMUDAQP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16800 nM (pChEMBL 4.775000095367432)
Descriptors: MW 416.57, ALogP 3.45, HBA 7, HBD 1, PSA 68.92, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1C
InChIKey: NVYWBZDODFOFMX-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 338.45, ALogP 2.62, HBA 4, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: YVTAPMJKWLDTNH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 498.61, ALogP 1.56, HBA 8, HBD 1, PSA 111.88, QED 0.52
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: DXWHAKXQQGVSSG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 309.39, ALogP 4.45, HBA 4, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)NCCc3ccccc3)c3nc(C)ccc3c2=O)cc1
InChIKey: DUYMVMNJJLXJCI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.54, ALogP 3.86, HBA 5, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)COc2cccc3c2CCN(C)C3=O)c1C
InChIKey: CSDQRTBXFGVMOU-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 338.41, ALogP 2.95, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCC(C)NC(=O)c1cnn2c(C)c3c(nc12)CCCC3
InChIKey: SYRAAYKQJSWOFL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.38, ALogP 2.44, HBA 4, HBD 1, PSA 59.29, QED 0.94
Compound (SMILES): CCCCCCCCCC[Si](C)(C)CCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1
InChIKey: NBYATBIMYLFITE-LJAQVGFWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.8
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)cc1OC
InChIKey: KWFOIBHAKYOZDH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.47, ALogP 3.58, HBA 7, HBD 2, PSA 88.61, QED 0.83
Compound (SMILES): O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccco1
InChIKey: JTCNHARTIVVSLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.68, ALogP 3.24, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): CCOC(=O)NCC(C#CCN(CC)CC)N(CC)CC
InChIKey: HUXCUZAZHPAEQL-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 297.44, ALogP 1.79, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COc1cccc(-n2nnnc2SCC(=O)c2cc(OC)ccc2OC)c1
InChIKey: JFJHQKXXGGKCFS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.43, ALogP 2.66, HBA 9, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): COc1ccc(C2=NN(c3nc(C)cc(C)n3)C(=O)C2)cc1
InChIKey: AGFFECPKKAUHQG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.33, ALogP 2.24, HBA 5, HBD 0, PSA 67.68, QED 0.87
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: AMNALICDKOPDJW-FQEVSTJZSA-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 337.42, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): Cc1ccc(C2CC2c2nnc(S)n2-c2ccc(Cl)cc2)cc1
InChIKey: AINSTPYBZSXWHP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.87, ALogP 4.79, HBA 4, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1OC
InChIKey: VLRLTDRGOKQQIS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.48, ALogP 2.89, HBA 6, HBD 0, PSA 82.14, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1csc2ccccc12
InChIKey: GATLMZLWFIXMKR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.34, ALogP 4.55, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CSc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)c1
InChIKey: MOHKKXQLDAIOGM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 379.51, ALogP 3.16, HBA 4, HBD 2, PSA 82.27, QED 0.78
Compound (SMILES): CC(=O)NCCNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12
InChIKey: WEQNZIXGUYLHOZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.48, ALogP 2.22, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCN(C(=O)OCC)CC2)cc1
InChIKey: AIXLBYYCNAGIEU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.5, ALogP 3.5, HBA 3, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1cccc(Nc2nc(N)nc(C(F)(F)F)n2)c1
InChIKey: AFWWKCBUNCKYFV-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 285.23, ALogP 2.22, HBA 6, HBD 2, PSA 85.95, QED 0.9
Compound (SMILES): CC1CCC2C(=O)OC(CN=[N+]=[N-])CN2C1c1ccc(Br)cc1
InChIKey: AREWGIRYUHHIQN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.26, ALogP 3.83, HBA 4, HBD 0, PSA 78.3, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)C2CC(=O)OC23CCCC3)c1
InChIKey: CGSFAAFREOQVKX-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 273.33, ALogP 2.81, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)c1ccccc1Br
InChIKey: IVGRGRFVGJGPCX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.57, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCn1c2c(c(=O)n3ncc(C(=O)Nc4cc(Cl)ccc4OC)c13)CN(Cc1ccc(OC)cc1)CC2
InChIKey: HMHBYMJSRBPYSY-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 522.01, ALogP 4, HBA 8, HBD 1, PSA 90.1, QED 0.4
Compound (SMILES): CCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2)CC1
InChIKey: CLQOXGKZKMOMJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.48, ALogP 3.06, HBA 6, HBD 0, PSA 50.08, QED 0.84
Compound (SMILES): c1ccc(-c2csc3ncnc(NCc4ccccn4)c23)cc1
InChIKey: CBJBZIZSNJVHIQ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cn1ccccc1=Nc1cccc[n+]1C.[I-]
InChIKey: XBBLNQBOQGKXCF-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.26, ALogP 1.08, HBA 2, HBD 0, PSA 21.17, QED 0.61
Compound (SMILES): CC(=O)N1CC=CC1(C)C(=O)O
InChIKey: WMDNURRZHPPDSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 169.18, ALogP 0.25, HBA 2, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)CC2SC3=NCCN3C2=O)cc1
InChIKey: RNSVCUZWUDAURS-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 289.36, ALogP 1.64, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): Cc1ccc(Nc2ncccc2C(=O)NCc2cccs2)c(C)c1
InChIKey: MNUHKAJKYNRNSN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.45, ALogP 4.43, HBA 4, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CCn1cc(C(=O)NCc2ccc(C)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: OXIVNEQDJAGYRU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 427.53, ALogP 2.51, HBA 5, HBD 1, PSA 88.48, QED 0.65
Compound (SMILES): CCOc1ccc(CCNS(=O)(=O)c2c[nH]cn2)cc1OCC
InChIKey: DVRBHCCXARHPSF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.42, ALogP 1.73, HBA 5, HBD 2, PSA 93.31, QED 0.73
Compound (SMILES): COc1cccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)c1
InChIKey: ZQYOPJGPNJMGQF-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 473.55, ALogP 2.34, HBA 7, HBD 1, PSA 110.85, QED 0.56
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1O
InChIKey: BEPSERZSHQUNMU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.27, ALogP 4.19, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(NC(=O)CCC(=O)NC(C)C1COc2ccccc2O1)C1COc2ccccc2O1
InChIKey: DZOGSZUWOBXAJH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 440.5, ALogP 2.46, HBA 6, HBD 2, PSA 95.12, QED 0.69
Compound (SMILES): CCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: DEXNORPUTBBNSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.39, ALogP 3.53, HBA 6, HBD 2, PSA 105.36, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2cc(C)oc2C)CC1
InChIKey: LQDZFRTXCLVQHH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.41, ALogP 3.26, HBA 4, HBD 0, PSA 45.92, QED 0.86
Compound (SMILES): c1ccc([C@@H]2CN3CCSC3=N2)cc1
InChIKey: HLFSDGLLUJUHTE-JTQLQIEISA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1
InChIKey: MJOZUOSADICMIL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.42, ALogP 2.93, HBA 4, HBD 2, PSA 84.22, QED 0.87
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIKey: PRMYVQREFFTGGN-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 400.95, ALogP 4.29, HBA 3, HBD 2, PSA 47.61, QED 0.71
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1
InChIKey: DINPPMWKQISYMO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.02, ALogP 5.78, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: NPJUFYGJHKURJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.58, ALogP 4.21, HBA 6, HBD 2, PSA 85.13, QED 0.43
Compound (SMILES): O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12
InChIKey: XRPRIPIXJWKMTR-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 297.31, ALogP 2.28, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)c1
InChIKey: HFTRAKLGQHUFCD-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 349.31, ALogP 4.38, HBA 5, HBD 1, PSA 60.18, QED 0.74
Compound (SMILES): N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1
InChIKey: LVAGGXOEXJIDEF-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 399.5, ALogP 3.59, HBA 5, HBD 1, PSA 81.91, QED 0.69
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CN1CCOCC1
InChIKey: IDYBEJSFHUJABT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.39, ALogP 1.25, HBA 7, HBD 2, PSA 104.75, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)NCCCn2ccnc2)cc1
InChIKey: ICKPGBLENQRULF-ULJHMMPZSA-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 550.64, ALogP 2.48, HBA 8, HBD 2, PSA 127.56, QED 0.22