lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(-c2ccc(O)cc2)n[nH]1
InChIKey: YAYDMJNTBGROTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.19, ALogP 1.48, HBA 3, HBD 3, PSA 86.21, QED 0.69
Compound (SMILES): CC1CN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)CC(C)O1
InChIKey: YYDPYCVTMNIQCM-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.25, ALogP 4.05, HBA 6, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): CC(C)N(C(=O)CSc1nc(COc2ccccc2)nc2ccccc12)C(C)C
InChIKey: NNNYBKWFBWNLCS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.56, ALogP 4.95, HBA 5, HBD 0, PSA 55.32, QED 0.39
Compound (SMILES): Cc1sc(NC(=O)CSc2nnc(-c3ccccc3)o2)c(C#N)c1C
InChIKey: HGIVTQHWIGAJIC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 44797.8 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.46, ALogP 4.02, HBA 7, HBD 1, PSA 91.81, QED 0.68
Compound (SMILES): CCOc1cc(C(=O)Nc2cc(C)on2)cc(OCC)c1OCC
InChIKey: RXNSMXYTCHNIAP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.37, ALogP 3.43, HBA 6, HBD 1, PSA 82.82, QED 0.8
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1cnc(Cl)c(Br)c1
InChIKey: ZPULEELXLKAJLW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 355.64, ALogP 1.95, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIKey: WYKRUWRRBUBZQT-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3167 nM (pChEMBL 5.5)
Descriptors: MW 359.41, ALogP 2.87, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: PLISQVZGUCUXSY-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 480.52, ALogP 5.12, HBA 7, HBD 0, PSA 84.84, QED 0.35
Compound (SMILES): O=C(CSc1nnc(C2CCCCC2)o1)Nc1ccccc1Cl
InChIKey: GWOULEAFGGDFFZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.86, ALogP 4.5, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIKey: GWSMUQKDCIOYPE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.32, ALogP 3.33, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C1CCCO1
InChIKey: WXTKVTFLJRWSHO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.45, ALogP 3.72, HBA 6, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): CCCCN(C)C(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C
InChIKey: RFMQSIOCHPIWNG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.49, ALogP 2.83, HBA 6, HBD 0, PSA 89.71, QED 0.65
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: NERVHJAUYJSQQN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.27, ALogP 2.3, HBA 4, HBD 2, PSA 96.6, QED 0.84
Compound (SMILES): CCOC(=O)Cc1nn[nH]n1
InChIKey: NAOHMNNTUFFTBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 156.14, ALogP -0.69, HBA 5, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2cccs2)cc1
InChIKey: JQWCAEYKTXUXNQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.56, ALogP 3.49, HBA 5, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1F)NC1CC(=O)N(Cc2ccccc2)C1
InChIKey: GQXRIDDVDOROSM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.35, ALogP 2.89, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: ZVLJOTMRVCAENI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 333.35, ALogP 3.83, HBA 4, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): CCNc1nc(NC(N)=S)nc(NC(C)(C)C)n1
InChIKey: DIEXXBJGMCOGBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.38, ALogP 1.17, HBA 6, HBD 4, PSA 100.78, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)ccc12
InChIKey: JFIRXVDEZJPDCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.46, ALogP 2.8, HBA 6, HBD 1, PSA 66.15, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(C)s3)cc2)CC1.Cl
InChIKey: WEBXUXIBBSKESV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data. (Class of assay: confirmatory) [Related pubchem assays: 2162 (confirmatory and SAR 12hLO data), 1452 (primary qHTS assay for 12hLO), 2163, 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 329.47, ALogP 3.34, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F
InChIKey: AFRMIDLDUGFWJO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 304.19, ALogP 2.73, HBA 4, HBD 2, PSA 70.5, QED 0.66
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(C(=O)OCC)nc3ccccc23)c1
InChIKey: FOJITSJJQPIEQX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.39, ALogP 3.73, HBA 7, HBD 1, PSA 90.41, QED 0.67
Compound (SMILES): O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc[nH]1
InChIKey: JFPBVSLZJMJFDL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.12, ALogP 3.68, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): CCCCCCOC(=O)Sc1nc2ccccc2o1
InChIKey: IRCNGYPTZXRGFC-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.36, ALogP 4.64, HBA 5, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1
InChIKey: RTCIDPUDFMGFTN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.38, ALogP 4.44, HBA 2, HBD 2, PSA 54.12, QED 0.75
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: JCUVYPMQCJRBQM-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 389.43, ALogP 1.44, HBA 7, HBD 1, PSA 99.4, QED 0.67
Compound (SMILES): COCc1cc(O)nc(N=C(N)Nc2ccc(C)cc2)n1
InChIKey: TVVKLIKJOPJUQU-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.32, ALogP 1.7, HBA 5, HBD 3, PSA 105.65, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1nc2n(C)c3ccccc3n2c(=O)c1=O
InChIKey: SIOPMTZBTJWSGI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.39, ALogP 0.77, HBA 9, HBD 1, PSA 116.7, QED 0.39
Compound (SMILES): CC(=S)c1c(C)cc2cc(C)ccn12
InChIKey: FVRVPIZCEZYCIM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.31, ALogP 3.29, HBA 2, HBD 0, PSA 4.41, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)c2ccccc2n1
InChIKey: ZKJYFBQKOMMDJF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.4, ALogP 2.85, HBA 7, HBD 2, PSA 101.41, QED 0.4
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIKey: ZUFNJOVMDFHZCE-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 419.49, ALogP 3.96, HBA 7, HBD 0, PSA 86.28, QED 0.49
Compound (SMILES): C/C=C/c1ccc(OCCCCOc2ccccc2C(C)=O)c(OC)c1
InChIKey: DOQFEBXARDVOQO-RUDMXATFSA-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 354.45, ALogP 5.17, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc(O)c1
InChIKey: XPXALAIYTFJSFZ-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 352.37, ALogP 2.97, HBA 7, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): COc1ccc(C(NC(C)=O)c2c(O)ccc3ccccc23)cc1OC
InChIKey: IIDLZHSTJAXEIU-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 351.4, ALogP 3.79, HBA 4, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21
InChIKey: ZXJLPKUOLZHBNG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.57, ALogP 3.17, HBA 8, HBD 2, PSA 115.34, QED 0.37
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2F)cn1)c1ccco1
InChIKey: RLISDEHHUIKZDK-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 325.3, ALogP 3.32, HBA 4, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)c1
InChIKey: SIRWCSKPXZZZGI-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.41, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1cc(C)c(N=C(S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIKey: GMUWTCFDEBOQKF-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 444.82, ALogP 5.25, HBA 2, HBD 3, PSA 53.49, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OCC(C)=O)ccc23)cc1
InChIKey: AIPUOYSQFYIQBI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.33, ALogP 3.44, HBA 5, HBD 0, PSA 65.74, QED 0.67
Compound (SMILES): COc1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: JIYQEGVUIRJANB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.28, ALogP 2.23, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): COc1ccccc1CNc1[nH]cnc2ncnc1-2
InChIKey: STWJKIOLMNHFIK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.28, ALogP 1.93, HBA 5, HBD 2, PSA 75.72, QED 0.74
Compound (SMILES): O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1
InChIKey: YXTKLFGOROVLKV-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 366.53, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Nc1ccc(Cl)cc1Cl
InChIKey: KQCMTOWTPBNWDB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 162.02, ALogP 2.58, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): COCCN(C(S)=Nc1cccc(Cl)c1C)C(C)c1ccco1
InChIKey: HSHRLQDBPVSVDH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.89, ALogP 4.87, HBA 3, HBD 1, PSA 37.97, QED 0.46
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccc(Cl)s2)n1
InChIKey: YUTBOPAMPWHRDZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.84, ALogP 4.41, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc2c(-n3ccnc3)ncnc21
InChIKey: GEKVNKROWNOOOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.73, ALogP 2.25, HBA 7, HBD 0, PSA 74.31, QED 0.58
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1
InChIKey: LFYRFCRFKSGEMR-WDZFZDKYSA-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 278.4, ALogP 2.93, HBA 4, HBD 1, PSA 34.03, QED 0.67
Compound (SMILES): Cc1ccc(-c2cnc(S)n2-c2ccccc2)cc1
InChIKey: GVSVUBISEJFHJQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.37, ALogP 4.14, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): Nc1cccc(-c2cn3cccnc3n2)c1
InChIKey: HUUWWGMUBHRQMS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.62
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cccc1O
InChIKey: WPFIJMIBEGNIHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.42, ALogP 5.2, HBA 3, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CCc1ccc(-n2c(C)nc3cc(C(=O)NCCc4ccccc4)ccc32)cc1
InChIKey: WFJFANWVIGKSGD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.5, ALogP 4.87, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): Cl.N=C(N)NC(=N)NCCc1ccccc1
InChIKey: YSUCWSWKRIOILX-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 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: BBUAXVLPFRRBQR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.68, ALogP 1.76, HBA 3, HBD 1, PSA 38.49, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)cc1
InChIKey: FUQGIYDZGLORRC-XBXARRHUSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N=Nc3c(O)[nH]c4ccccc34)ccc21
InChIKey: DVGVZWHDYJCJSZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.38, ALogP 4.48, HBA 5, HBD 2, PSA 95.63, QED 0.53
Compound (SMILES): CCN1C(=O)c2c(C)nc3ccccc3c2C1=O
InChIKey: IXTZPJVJZAEKEW-UHFFFAOYSA-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 = 43430 nM (pChEMBL 4.360000133514404)
Descriptors: MW 240.26, ALogP 2.16, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(CSc3ccccc3)n2)cc1
InChIKey: IXBCTTJRBIXXMI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 282.37, ALogP 4.34, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CC1CCC2C(=O)N3CCCC3C(=O)N2C1c1ccc(Br)cc1
InChIKey: OPKHASDRVSLFHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 377.28, ALogP 3.12, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccc(Br)cc2)n1
InChIKey: WJTRPDBFQYZKSK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.22, ALogP 1.54, HBA 6, HBD 3, PSA 130.39, QED 0.48
Compound (SMILES): O=C1C2CC=C(Cl)CC2C(=O)N1CCc1ccccc1
InChIKey: IQEVOBUBZVOUDA-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 20565 nM (pChEMBL 4.690000057220459)
Descriptors: MW 289.76, ALogP 2.75, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C=CCNC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1
InChIKey: NYEXQTFCVPYYHX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.29, ALogP 2.66, HBA 3, HBD 3, PSA 62.39, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1
InChIKey: TXDUUWAYDUZIHK-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 459.45, ALogP 4.98, HBA 7, HBD 1, PSA 85.84, QED 0.32
Compound (SMILES): CCN(CC)C(=S)SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: IRMNUGAFPPNLKP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.58, ALogP 5.31, HBA 5, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): Cn1c(=O)c(C(=O)CCl)c(N)n(Cc2ccccc2)c1=O
InChIKey: PWRYAZROQMECNK-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 307.74, ALogP 0.6, HBA 6, HBD 1, PSA 87.09, QED 0.66
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Oc1ccccc1)oc1ccccc12
InChIKey: VYYAZFIHXITYML-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 361.4, ALogP 5, HBA 4, HBD 1, PSA 60.7, QED 0.54
Compound (SMILES): Cn1c(-c2ccccc2)cnc1SCc1nc(O)c2ccccc2n1
InChIKey: OYJMHBWMRQYJDV-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 348.43, ALogP 4.03, HBA 6, HBD 1, PSA 63.83, QED 0.56
Compound (SMILES): CCOc1c(C=C(C#N)C#N)c2ccccc2n1CC
InChIKey: JLOZCBLXISOFCE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.32, ALogP 3.49, HBA 4, HBD 0, PSA 61.74, QED 0.79
Compound (SMILES): CC(=O)Oc1ccc2c(c1OC(C)=O)OCC1(O)Cc3c(cc(OC(C)=O)c(OC(C)=O)c3OC(C)=O)C21
InChIKey: JXUGSXOSZMZDGF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 528.47, ALogP 2.12, HBA 12, HBD 1, PSA 160.96, QED 0.45
Compound (SMILES): Cc1cc2c3c(c1)C(C)(c1ccccc1)CC(C)(C)N3C(=O)C21C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: BMPGAVJJJFFABI-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 5.44, HBA 5, HBD 1, PSA 96.42, QED 0.55
Compound (SMILES): Cc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: PBIGZFXZDWCSRR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 514.61, ALogP 4.11, HBA 7, HBD 2, PSA 113.1, QED 0.35
Compound (SMILES): Cc1ccc(C)c(NCC(=O)c2ccc(Cl)cc2)c1
InChIKey: ILJCNGSHKONNGT-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 273.76, ALogP 4.25, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC/C=C/C(=O)N1CC2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O
InChIKey: CMGOCZCQILQCDU-NNSOJEFMSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.46, ALogP 1.95, HBA 5, HBD 2, PSA 114.09, QED 0.71
Compound (SMILES): CCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2c(CN(C)C)c1O
InChIKey: LIKRPCBMOHAHGJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.41, ALogP 4.36, HBA 5, HBD 1, PSA 62.91, QED 0.72
Compound (SMILES): O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: LKVRUAHOVWEHOG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.57, ALogP 4.23, HBA 5, HBD 0, PSA 45.67, QED 0.63
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: XQCSLUPAGUKJLX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.45, ALogP 4.39, HBA 6, HBD 1, PSA 99.29, QED 0.35
Compound (SMILES): CCOc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: CDDOXDZCALGTNA-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 388.47, ALogP 3.93, HBA 6, HBD 0, PSA 65.53, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2ccc(OC)cc2c1NCCc1ccccc1
InChIKey: DJMAOPHLPQZILA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.42, ALogP 4.07, HBA 5, HBD 1, PSA 60.45, QED 0.65
Compound (SMILES): COCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: HPQSPHVGPKYIMI-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 290.28, ALogP 1.45, HBA 6, HBD 1, PSA 82.82, QED 0.84
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: RQUKVQUZBNLRMN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 425.51, ALogP 3.66, HBA 6, HBD 2, PSA 85.35, QED 0.42
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: BHXRRDHXJFDYJH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.59, ALogP 3.89, HBA 7, HBD 1, PSA 74.25, QED 0.7
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2ccccc2n1C(C)=O
InChIKey: PCDLACJXVSBKOT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.42, ALogP 3.44, HBA 6, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C1C1CC=CCC1
InChIKey: VCFQUELPHGNCFO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 270.33, ALogP 2.69, HBA 4, HBD 1, PSA 76.11, QED 0.74
Compound (SMILES): CCCCSc1nnc(-c2ccccc2N)c(O)n1
InChIKey: KPGCRNWZRXGTOK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.37, ALogP 2.72, HBA 6, HBD 2, PSA 84.92, QED 0.5
Compound (SMILES): O=C(CNCc1ccccn1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: NDGFIRMYJJPTTJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.36, ALogP 1.76, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)n1nnc2ccccc21
InChIKey: XWEWIQCAIBLPHV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 304.31, ALogP 3.08, HBA 6, HBD 0, PSA 73.81, QED 0.57
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2cc([N+](=O)[O-])ccc2O)c2sc(O)nc2S1
InChIKey: PVTYDKLZQBQGRH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.41, ALogP 2.3, HBA 11, HBD 2, PSA 149.09, QED 0.43
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3nc4ccccc4[nH]3)cn2)s1
InChIKey: XNFITKQJNDDRLR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.5, ALogP 3.77, HBA 7, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: MSGMONYUTBYKQD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.41, ALogP 2.62, HBA 5, HBD 2, PSA 101.57, QED 0.77
Compound (SMILES): COc1ccc(CCc2nc(-c3cccs3)no2)cc1
InChIKey: WEHWMGGFDWRBAO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 286.36, ALogP 3.59, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c2c1-c1ccc(OC)cc1
InChIKey: RPTNUXIJGQRVEJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.58, ALogP 5.49, HBA 8, HBD 2, PSA 120.61, QED 0.25
Compound (SMILES): O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccccc1
InChIKey: KMYBXHGUMMVSKW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.86, ALogP 2.83, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIKey: KFMJDJOTJHGYCD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.34, ALogP 2.41, HBA 6, HBD 1, PSA 107.77, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1
InChIKey: USOSZKOUFKWVEL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.45, ALogP 3.93, HBA 5, HBD 2, PSA 83.81, QED 0.67
Compound (SMILES): CC(=O)NN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIKey: NTHPSDJLVXBITC-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9916.81 nM (pChEMBL 5.004000186920166)
Descriptors: MW 341.28, ALogP 2.03, HBA 6, HBD 1, PSA 118.85, QED 0.52
Compound (SMILES): SC1=NC2=C(CCCC2=C2SCCS2)C(c2ccccc2)N1
InChIKey: FESZHHIGUGMBHK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.55, ALogP 4.75, HBA 4, HBD 2, PSA 24.39, QED 0.72
Compound (SMILES): S=C(NCc1ccco1)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: AWSYWWWOJKUKAR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.37, ALogP 3.16, HBA 3, HBD 3, PSA 65.88, QED 0.65
Compound (SMILES): CNc1ccccc1C(=O)O
InChIKey: WVMBPWMAQDVZCM-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 151.16, ALogP 1.43, HBA 2, HBD 2, PSA 49.33, QED 0.67