lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(O)c(O)cc2c1oc1c3cc(C)ccc3oc(=O)c21
InChIKey: RIVDPVQXWKOVQQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.28, ALogP 3.42, HBA 6, HBD 2, PSA 93.04, QED 0.41
Compound (SMILES): CCc1cc2c3c(c(=O)oc2cc1OC)CCCC3
InChIKey: XJWOFCGCBRNTFO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.32, ALogP 3.24, HBA 3, HBD 0, PSA 39.44, QED 0.78
Compound (SMILES): Br.Cc1nn2cc(-c3ccc(Cl)cc3)nc2s1
InChIKey: LRWOYLWKGMQPEG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 249.73, ALogP 3.42, HBA 4, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)CCN3CCOCC3)C2)cc1C
InChIKey: KKZOWBGTAYLPOX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 345.49, ALogP 2.43, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): Brc1ccccc1CN1CCC(N2CCCCC2)CC1
InChIKey: ABMFWSOWVJVGGG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.31, ALogP 3.9, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)OCc2nc3ccccc3s2)o1
InChIKey: KHZCYZBFBVODOS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.31, ALogP 3.55, HBA 5, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): Br.c1cc2c(cc1-c1csc(NNC3=NCCCCC3)n1)OCCO2
InChIKey: WBUVMYUSVQOLDE-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 344.44, ALogP 3.47, HBA 7, HBD 2, PSA 67.77, QED 0.83
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)NCc2ccccc2)c1C
InChIKey: NQPQOWCDZAZWIO-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 328.41, ALogP 3.06, HBA 3, HBD 2, PSA 71.19, QED 0.77
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S
InChIKey: QVPKEZUIXWDLBG-LZYBPNLTSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 464.91, ALogP 4.11, HBA 7, HBD 1, PSA 109.98, QED 0.28
Compound (SMILES): Nc1nncn1C(=O)CCc1ccccc1
InChIKey: MTYQVQHJEWYQKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.24, ALogP 1.13, HBA 5, HBD 1, PSA 73.8, QED 0.83
Compound (SMILES): COc1ccc2sc(NC(C)=O)nc2c1
InChIKey: ZKNFVQNHIHCHEW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.27, ALogP 2.26, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Cc1cc2nc(-c3ccc(SCC(=O)NC(C)C)nc3)[nH]c2cc1C
InChIKey: NDBDNMOMMVAQGY-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 354.48, ALogP 3.86, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccc2c(c1)OCO2
InChIKey: JCCASCYVNMYZEO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.86, ALogP 2.94, HBA 7, HBD 1, PSA 99.52, QED 0.68
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)c(=O)c2cc1OC
InChIKey: GNIQQDDOLFXIJY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.58, ALogP 1.12, HBA 8, HBD 2, PSA 108.9, QED 0.43
Compound (SMILES): COCC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1
InChIKey: DVVMTXGLVWUGGB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.54, ALogP 5.2, HBA 5, HBD 0, PSA 43.43, QED 0.42
Compound (SMILES): O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(O)cc1
InChIKey: AJCHUNHYHLURST-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29910 nM (pChEMBL 4.52400016784668)
Descriptors: MW 328.37, ALogP 2.01, HBA 4, HBD 4, PSA 98.66, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C(N)=O)cc1
InChIKey: GVHRWZDQEOFUJU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.44, ALogP 2.73, HBA 5, HBD 2, PSA 102.15, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CC(c1ccc(N(C)C)cc1)c1c(O)cc(OC)cc1OC
InChIKey: NDGGXDTVNFALMI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.52, ALogP 3.87, HBA 5, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1)NC(c1ccco1)c1c(O)ccc2ccccc12
InChIKey: PFRWQHNNDMDEFX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.41, ALogP 4.59, HBA 3, HBD 2, PSA 62.47, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: VWNALFAWLZSMNH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.37, ALogP 2.16, HBA 7, HBD 1, PSA 99, QED 0.68
Compound (SMILES): Cn1cc(CCNC(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)cn1
InChIKey: OZKXFAWDGCZQAD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.41, ALogP 3.26, HBA 5, HBD 1, PSA 72.95, QED 0.56
Compound (SMILES): COc1cc(NC(=O)C2=C(N3CCOCC3)/C(=C/c3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIKey: ZQUHGTRKRAMSPD-NBVRZTHBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.98, ALogP 4.77, HBA 6, HBD 1, PSA 69.26, QED 0.61
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2CCN1CCOCC1
InChIKey: ZRAADLNLISUCAE-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 471.54, ALogP 0.22, HBA 9, HBD 1, PSA 91.63, QED 0.55
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc21
InChIKey: WYFXMFSDPLZWMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.51, ALogP 3.15, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CN1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1
InChIKey: MWHCTKCXRCXLMX-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 398.53, ALogP 2.12, HBA 6, HBD 1, PSA 57.58, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl
InChIKey: ADHUAUJBTPHIHE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.87, ALogP 4.73, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2cccs2)nc1C
InChIKey: LHMPCMUHAZPJFE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.37, ALogP 2.94, HBA 6, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): CCC/C=C(\CCC)C(NS(C)(=O)=O)c1ccccc1
InChIKey: ASJJDGLPWMMDDJ-SDNWHVSQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 295.45, ALogP 3.8, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CCN(CC)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: UIEKOKIAENKGCG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.21, ALogP 2.42, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1)Nc1nccs1
InChIKey: STBDGRDQNSSTBD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.6, ALogP 2.83, HBA 8, HBD 2, PSA 120.94, QED 0.52
Compound (SMILES): COc1cc(C2NC(S)=NC(C)=C2C(=O)c2ccccc2)ccc1O
InChIKey: STMOTPQPVIMOQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.43, ALogP 3.49, HBA 5, HBD 3, PSA 70.92, QED 0.58
Compound (SMILES): Cc1ccc(NC(S)=NC2CCSc3ccccc32)cc1
InChIKey: WWNIIXNPBKDEHA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.48, ALogP 4.93, HBA 2, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)c1ccc(Cl)cc1
InChIKey: XNVNMMXIZHBCAD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.76, ALogP 2.93, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): C=Cc1ccc(COc2ccc3oc(-c4ccccc4)c(C(=O)OCC)c3c2)cc1
InChIKey: RCLFQNVABWMQBN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.46, ALogP 6.5, HBA 4, HBD 0, PSA 48.67, QED 0.33
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIKey: XOMQERYBMDFBAG-SFQUDFHCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.6, ALogP 4.05, HBA 5, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): Cc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Cl
InChIKey: KUHDMOMPRJCDAD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.79, ALogP 3.69, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1cc(C2=NOC(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc(OC)c1OC
InChIKey: NVMJEJBFMDNXLQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 3.05, HBA 7, HBD 1, PSA 95.45, QED 0.72
Compound (SMILES): Cn1c(SCc2nnc(S)n2-c2ccccc2)nnc1-c1ccccc1
InChIKey: DUAUEUKKFYFOIT-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.5, ALogP 3.64, HBA 8, HBD 1, PSA 61.42, QED 0.42
Compound (SMILES): Clc1cccc(CNc2nnnn2-c2ccccc2)c1
InChIKey: FYHSQIKEGGXVMU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.74, ALogP 2.93, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1
InChIKey: QZRYDNKAWBIJHV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.43, ALogP 4.87, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Cc1cc2c(cc(C(=O)O)n2C)s1
InChIKey: TUBIHPRLIKRUPP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 195.24, ALogP 2.25, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): COc1ccc(-c2nc(CSc3nncn4c3cc3occc34)c(C)o2)cc1
InChIKey: XMCTXBXGIBRGIG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.44, ALogP 4.74, HBA 8, HBD 0, PSA 78.59, QED 0.4
Compound (SMILES): COc1cccc(-n2c(S)nnc2CNC(=O)OC(C)(C)C)c1
InChIKey: VCXIEIVDPOQXSN-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 336.42, ALogP 2.59, HBA 7, HBD 2, PSA 78.27, QED 0.84
Compound (SMILES): COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)C(C)C)CC1
InChIKey: FWAYSZFKUFWCRV-KXBFYZLASA-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 418.54, ALogP 1.04, HBA 5, HBD 3, PSA 113.76, QED 0.58
Compound (SMILES): CSc1ccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)nc2C(C)=O)cc1
InChIKey: QEAHVDSIALLGNX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.41, ALogP 4.83, HBA 7, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ONC(=O)c1ccccc1
InChIKey: RXKAXNARGGJEIS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.76, ALogP 3.94, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): CC(C)c1ccc(NC(=O)C[n+]2ccn(C3=C([O-])c4ccccc4C3=O)c2)cc1
InChIKey: AFPFJVMPUFGKQU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.44, ALogP 2.42, HBA 4, HBD 1, PSA 78.04, QED 0.68
Compound (SMILES): CNc1nc(C)nc(-c2ccccc2O)n1
InChIKey: JIMCXDPSVCYANB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.24, ALogP 1.59, HBA 5, HBD 2, PSA 70.93, QED 0.8
Compound (SMILES): CCc1ccc(Nc2n[n+](C)c(-c3ccncc3)s2)cc1.[Cl-]
InChIKey: QJDSPWBMVMHAAL-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.41, ALogP 3.34, HBA 4, HBD 1, PSA 41.69, QED 0.75
Compound (SMILES): COc1ccc(N=C(S)Nc2ccc(OC)cc2OC)c(OC)c1
InChIKey: YIFHJZLLCBQDCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.42, ALogP 3.75, HBA 5, HBD 2, PSA 61.31, QED 0.47
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(c4ccc(C)cc4)SC3=NC2=O)ccc1O
InChIKey: HCTDIGCYGWWZCE-PBGDOYKQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.44, ALogP 3.38, HBA 6, HBD 2, PSA 98.34, QED 0.78
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)c2cc(C)n[nH]2)cc1
InChIKey: VVYMVSHQIDTJJZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 288.31, ALogP 0.87, HBA 4, HBD 3, PSA 96.11, QED 0.73
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1
InChIKey: LNGSRMRQMKLGKU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 4.16, HBA 2, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: UMJWZTYMJLUFAD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.37, ALogP 2.83, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)c(C)c1
InChIKey: XSEUPOAEAAAQGG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 216.24, ALogP 2.39, HBA 2, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CC(C)N1CCC2(CC1)NC(C(=O)O)Cc1c2[nH]c2ccccc12
InChIKey: CWTAWOWBRXFHAJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.43, ALogP 2.47, HBA 3, HBD 3, PSA 68.36, QED 0.79
Compound (SMILES): O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(O)cc1
InChIKey: QSTBRYRYLZWOMN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.38, ALogP 4.12, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1
InChIKey: CMOJBMIEJSITRV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.3, ALogP 4.29, HBA 6, HBD 1, PSA 83.09, QED 0.6
Compound (SMILES): CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OCC)cc1
InChIKey: MMKJGMAQIMULMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.56, ALogP 4.91, HBA 6, HBD 2, PSA 94.48, QED 0.34
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc2c(c1)OCCO2
InChIKey: KJNAONZDZUTABK-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 397.82, ALogP 3.68, HBA 6, HBD 0, PSA 77.69, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)ccc1O
InChIKey: GMCYEQAQAAPUHD-YBFXNURJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.35, ALogP 2.55, HBA 5, HBD 3, PSA 99.6, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc2nc(C)c(CCC(=O)NCCc3cccc(C)c3)c(C)n2n1
InChIKey: KBMRFEAZUVRAJR-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 442.56, ALogP 4.62, HBA 5, HBD 1, PSA 68.52, QED 0.43
Compound (SMILES): Cc1ccsc1CCN1C(=O)N(c2ccccc2)C(=O)C1CC(=O)Nc1ccc(F)cc1
InChIKey: BWJCISNBCWOPMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.52, ALogP 4.6, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CCc1ccc(NCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1
InChIKey: KAWPZHNVCYKVCM-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 381.55, ALogP 4.88, HBA 6, HBD 1, PSA 45.98, QED 0.66
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2
InChIKey: SPYMAOCSDJMUJW-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 37530 nM (pChEMBL 4.429999828338623)
Descriptors: MW 283.24, ALogP 3.57, HBA 4, HBD 1, PSA 89.67, QED 0.57
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)c1
InChIKey: HKMOPKUVZMZHBR-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 388.45, ALogP 3.13, HBA 5, HBD 2, PSA 97.49, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1noc2c1CCc1ccccc1-2
InChIKey: JRQTZYGBFFAQOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 358.32, ALogP 4.71, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: SYAZJXWQNLRWFJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.85, ALogP 5.14, HBA 4, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1ccc(Cl)nn1
InChIKey: FACWDHXHOZSBKO-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 264.12, ALogP 3.44, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc(F)cc1OCc1nc(-c2cccs2)no1
InChIKey: XIJRKMRFFKNHEO-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 321.29, ALogP 3.42, HBA 7, HBD 0, PSA 91.29, QED 0.53
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n2ncnc2n1
InChIKey: LHEULQLNUXCEJL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.49, ALogP 2.1, HBA 7, HBD 0, PSA 83.7, QED 0.52
Compound (SMILES): CCOc1ccccc1CN1C(=O)c2ccccc2C1C(=O)NCC1CCCO1
InChIKey: BRFMJODSQSLGID-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.47, ALogP 3.08, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: AMRABKJDTJPXEO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 477.63, ALogP 4.63, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): O=C(Nc1cc2c(=O)n(-c3ccc(Oc4ccccc4)cc3)ccc2oc1=O)c1ccccc1
InChIKey: URWMMFHJPBNEJU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 450.45, ALogP 4.99, HBA 6, HBD 1, PSA 90.54, QED 0.41
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2[nH]nc3ccccc23)cc1
InChIKey: BZQFSNYTGFRWES-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 3.17, HBA 4, HBD 1, PSA 72.05, QED 0.58
Compound (SMILES): CCOC(=O)Cn1c(C(F)(F)F)nc2nc(Cl)c(Cl)nc21
InChIKey: GPUPKROWDMLUBY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.09, ALogP 2.72, HBA 6, HBD 0, PSA 69.9, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)NCC(c2ccc(N(C)C)cc2)N2CCOCC2)cc1OC
InChIKey: CHBCXDOTIXRQLI-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 427.55, ALogP 2.5, HBA 6, HBD 1, PSA 63.27, QED 0.66
Compound (SMILES): Oc1ncnc2scc(-c3ccc(F)cc3)c12
InChIKey: DARIIFLATJJEOB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.27, ALogP 3.2, HBA 4, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: CHEVQYCFCFZEPC-CXUHLZMHSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11360 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.48, ALogP 3.46, HBA 6, HBD 3, PSA 106.94, QED 0.46
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCCCC1
InChIKey: UCFRNGOVUCOFOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.17, ALogP 2.12, HBA 4, HBD 0, PSA 50.5, QED 0.81
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Br)cc1
InChIKey: ANTOGGFLAMOHOJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.22, ALogP 1.9, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1nc(NCCCN2CCOCC2)c2oc3ccccc3c2n1.Cl
InChIKey: LWEVXCJKFIAPRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 2.82, HBA 6, HBD 1, PSA 63.42, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: AIXIVPHVXRTSCK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 360.43, ALogP 4.64, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CCOc1cc(-c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)cc(=O)c2c(C)oc(C)c12
InChIKey: GADATMKMPUQMCH-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 478.93, ALogP 6.36, HBA 6, HBD 0, PSA 74.97, QED 0.24
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1OC
InChIKey: KRFPGHLUAFZMRZ-GXDHUFHOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 513.66, ALogP 4.52, HBA 6, HBD 1, PSA 88.18, QED 0.52
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NDPUNWJOWFURFG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 3.12, HBA 5, HBD 0, PSA 73.82, QED 0.57
Compound (SMILES): CC(=O)C1=C(C)NC(SCSc2ccccc2)=C(C#N)C1c1cccnc1
InChIKey: GTNAMDPZPCZJRR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.54, ALogP 4.85, HBA 6, HBD 1, PSA 65.78, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)n1cnc(-c2ccccc2)c1-c1ccccc1
InChIKey: GYGJMVROMPSSEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.87, HBA 4, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCc3ccccc3C2)n1
InChIKey: FTTSMCBMLYTBFZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 2.58, HBA 6, HBD 1, PSA 75.94, QED 0.76