lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(NC(=O)CSc2nc3c(c(=O)n2CCc2ccccc2)SC(C)C3)s1
InChIKey: ZXSDKRCDHQMYOF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.62, ALogP 3.41, HBA 9, HBD 1, PSA 89.77, QED 0.43
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)[C@@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-RWSFTLGLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCCCC4C)CC3)s2)cc1
InChIKey: BUWKZODVNIUJHP-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 565.79, ALogP 4.94, HBA 9, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C(CCC3C2CC[C@]2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1
InChIKey: ANNNOIZFDGPVNC-LDYYDNPDSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.59, ALogP 3.72, HBA 7, HBD 1, PSA 99.13, QED 0.49
Compound (SMILES): S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1
InChIKey: WSKQJKVCLZTFGA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.94, ALogP 5.85, HBA 1, HBD 2, PSA 24.06, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(-c1csc(N)n1)c(C)n2C
InChIKey: VPDSGUDJGGDJMS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 273.36, ALogP 3.2, HBA 5, HBD 1, PSA 53.07, QED 0.78
Compound (SMILES): C=CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: GMZFNHMEVCUFRT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.4, ALogP 1.27, HBA 7, HBD 1, PSA 73.85, QED 0.69
Compound (SMILES): COCCCN=C(S)NNC(=O)c1ccc2c(c1)OCO2
InChIKey: MJDFVDVCWYTLBO-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 311.36, ALogP 0.97, HBA 5, HBD 3, PSA 81.18, QED 0.25
Compound (SMILES): c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1
InChIKey: NTJAHJNZTGHMTR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 86493 nM (pChEMBL 4.059999942779541)
Descriptors: MW 258.26, ALogP 2.71, HBA 7, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): O=C(O)CSC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIKey: KNHDQMKPMIGZCN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.35, ALogP 2.23, HBA 3, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=O)c2c(C)cc(C)cc2C)cc1
InChIKey: IJUDGERWGNGOPM-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 323.44, ALogP 4.32, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): Cc1ccc(C(Nc2ccccn2)c2ccc3cccnc3c2O)cc1
InChIKey: MDKMHIKWIGNKOJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): CC1=Nc2cccc3cccc(c23)N1C
InChIKey: STQXWPANZYEXBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 196.25, ALogP 3.34, HBA 2, HBD 0, PSA 15.6, QED 0.63
Compound (SMILES): CNc1ncncc1-c1ccccc1CN(C)C
InChIKey: BXFLWMOCLOJXFP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.33, ALogP 2.25, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): COCCCNCC(O)COc1ccccc1F
InChIKey: IRBVFBDRQAMZGW-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 257.3, ALogP 1.19, HBA 4, HBD 2, PSA 50.72, QED 0.65
Compound (SMILES): COc1cccc(NN=C2C(=O)NC(=S)NC2=O)c1
InChIKey: HOLUFHGQBNCYJW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 9184 nM (pChEMBL 5.039999961853027)
Descriptors: MW 278.29, ALogP -0.01, HBA 6, HBD 3, PSA 91.82, QED 0.53
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccccc2Br)Oc2ccccc21
InChIKey: RHRKXPKPLUSQAS-DHDCSXOGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.19, ALogP 3.3, HBA 3, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1cccs1
InChIKey: NIBRROFSNPOYPM-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 345.49, ALogP 3.87, HBA 4, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): Cc1cccc(C2CC(=O)Oc3c2c(=O)oc2ccccc32)c1
InChIKey: XHRULPJVXFYKEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.32, ALogP 3.54, HBA 4, HBD 0, PSA 56.51, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(c2cc(C)nc3nc(C)nn23)CC1
InChIKey: WMUQQIGQASCBBD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.35, ALogP 1.02, HBA 7, HBD 0, PSA 75.86, QED 0.82
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(Cl)cc1)c1ccco1
InChIKey: RXGYWEVZFMGQIN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.77, ALogP 3.51, HBA 6, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: QATIWOGFDSMMFR-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.47, ALogP 2.66, HBA 6, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): COc1ccc2c(c1)sc1nc(-c3ccccc3)cn12
InChIKey: MFSOQUSERXLGEH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.35, ALogP 4.22, HBA 4, HBD 0, PSA 26.53, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(C(S)=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1
InChIKey: REDCWBMFJVHFMT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.62, ALogP 2.46, HBA 6, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(OC)cc4)o3)CC2)cc1
InChIKey: QZHCOTUNPYXWKT-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 470.55, ALogP 3.23, HBA 7, HBD 0, PSA 89.29, QED 0.52
Compound (SMILES): O=C(CSc1nnc(Cn2nnc3ccccc32)o1)N(Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: YLYYADBXTDWJBT-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 490.98, ALogP 4.84, HBA 8, HBD 0, PSA 89.94, QED 0.29
Compound (SMILES): CCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: IKGBPNGSYYHJCN-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 282.35, ALogP 3.17, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCS(=O)(=O)Nc1c(C(=O)OC)[nH]c2ccccc12
InChIKey: ADJRMTVSDHOGCV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 282.32, ALogP 1.72, HBA 4, HBD 2, PSA 88.26, QED 0.84
Compound (SMILES): COC(=O)c1sccc1NC(=O)CSc1nnnn1-c1ccccc1F
InChIKey: IDNMEVBEMMAMHY-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 393.43, ALogP 2.38, HBA 9, HBD 1, PSA 99, QED 0.51
Compound (SMILES): CC(C)n1c(Nn2cnnc2)nc2ccccc21
InChIKey: UFFYSOSACZOPIY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 242.29, ALogP 2.08, HBA 6, HBD 1, PSA 60.56, QED 0.76
Compound (SMILES): COc1ccc(Nc2ncnc3ccccc23)c(OC)c1.Cl
InChIKey: NLMJJFLCNVMLPL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.32, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c(-n2nnc3ccccc32)c([N+](=O)[O-])c1
InChIKey: KKBPVHRLGDZJFG-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 310.23, ALogP 2.11, HBA 8, HBD 0, PSA 140.78, QED 0.53
Compound (SMILES): COc1ccccc1C(c1nnnn1C1CCCC1)N1CCN2CCCC2C1
InChIKey: KIAHCJHCLBPRHD-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 382.51, ALogP 2.67, HBA 7, HBD 0, PSA 59.31, QED 0.79
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c(=O)c2cc1OC
InChIKey: SEDGWXNYPWSNGT-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 528.61, ALogP 3.15, HBA 7, HBD 2, PSA 105.66, QED 0.36
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: QNADAPCJQQAVAI-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 459.53, ALogP 4.43, HBA 7, HBD 2, PSA 97.97, QED 0.33
Compound (SMILES): CC1CCC(C(C)C)C(OCC[N+](C)(C)C)C1
InChIKey: XLHNIVJJGBTURC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.43, ALogP 3.17, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): Br.COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: DFFLCVRJWUOGPN-RSAXXLAASA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CN(C)C(=O)c1coc2nc3ccccc3nc12
InChIKey: UGBAFGRQWAFJMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.25, ALogP 2.08, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): CC(Oc1ccc(F)cc1)C(=O)Nc1ccc2ccccc2c1
InChIKey: ULVOENHKZGQYBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.34, ALogP 4.38, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CN1C(=O)C(=CNC2C(=O)C3(C)CCC2C3(C)C)C(=O)N(C)C1=O
InChIKey: UULMCFPTNUQDHR-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 = 39716.4 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.39, ALogP 0.9, HBA 5, HBD 1, PSA 86.79, QED 0.6
Compound (SMILES): COc1ccc(CN(C(S)=Nc2ccccc2)C2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: YPBXENGGNJZRIX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.99, ALogP 5.1, HBA 4, HBD 1, PSA 62.21, QED 0.23
Compound (SMILES): O=C(CCl)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: YWNGXOWLIBYOQM-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 330.84, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CN(C)CCCNCC(=O)Nc1ccccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: DHIPDNDOKVPQCX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 320.44, ALogP 1, HBA 5, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): C(#Cc1ccccc1)C[N+]1(CC#Cc2cccc3ccccc23)CCCC1.[Br-]
InChIKey: DTRBKCYEEVFOSZ-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.49, ALogP 4.85, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)Nc3cccc(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: VBVCFTSZVXDGOF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.51, ALogP 4.67, HBA 7, HBD 1, PSA 88.02, QED 0.4
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3cc(F)ccc3C)C2)n1
InChIKey: IQSQRDAOUPQSCU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 3.4, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCC2)N2CCN3CCCC3C2)cc1
InChIKey: GJOAQQLYESHVNR-UHFFFAOYSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.51, ALogP 2.97, HBA 6, HBD 0, PSA 50.08, QED 0.83
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccccc2)sc1C(=O)Nc1ccc(Cl)cc1
InChIKey: IBSHTCOEQNPGPV-KPKJPENVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.89, ALogP 5.01, HBA 4, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccccc2CCc2ccccc2)CC1
InChIKey: DHYSUPDPNHFETI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.46, ALogP 3.39, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): Cc1[nH]c2ccccc2c1SCC(=O)N1CCCc2ccccc21
InChIKey: GERJLWAXQAEOJQ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.46, ALogP 4.55, HBA 2, HBD 1, PSA 36.1, QED 0.71
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(C)ccc3[nH]2)c1C
InChIKey: NMJVAIFSMMLHFD-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 341.44, ALogP 3.99, HBA 4, HBD 2, PSA 78.61, QED 0.54
Compound (SMILES): CCCCn1c2c(c(=N)c3ccccc31)CCC2.I
InChIKey: XGQSLIMKQSADBL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.35, ALogP 3.41, HBA 2, HBD 1, PSA 28.78, QED 0.85
Compound (SMILES): O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIKey: AEBZWSYXKVQGPW-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.43, ALogP 2.41, HBA 5, HBD 1, PSA 77.1, QED 0.84
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1cc(C)ccc1C
InChIKey: LKYBOTWSOCNPPH-RSPUHVBCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.56, ALogP 4.94, HBA 6, HBD 1, PSA 84.21, QED 0.44
Compound (SMILES): Br.Cc1ccc2nc(-c3ccc(N4C(=N)SC5CS(=O)(=O)CC54)cc3)sc2c1
InChIKey: SZPVLPIDXRFYRD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 415.57, ALogP 3.93, HBA 6, HBD 1, PSA 74.12, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1F
InChIKey: QVIBJVOVYSNFOT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.34, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: XNADYNRIGIOCJT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 475.4, ALogP 6.1, HBA 3, HBD 2, PSA 61.8, QED 0.4
Compound (SMILES): CC(OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: DIBFLKMIZGLNLP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.2, ALogP 3.54, HBA 7, HBD 1, PSA 111.43, QED 0.47
Compound (SMILES): CCCCCCCCCCCNC(=O)c1ccoc1C
InChIKey: HYIIOWZELBDILQ-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 279.42, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.59
Compound (SMILES): CC(=O)n1c2c(c3ccccc31)OC(N)=C(C#N)C2c1cccc(Cl)c1Cl.CCO
InChIKey: ZVDYZQXCLGYQKW-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 42390 nM (pChEMBL 4.369999885559082)
Descriptors: MW 398.25, ALogP 4.83, HBA 5, HBD 1, PSA 81.04, QED 0.64
Compound (SMILES): CC1CCCC(NC(=O)COC(=O)COc2ccc(Cl)cc2)C1C
InChIKey: OKCMHICLASMMRR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.85, ALogP 3.2, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCC(=O)NCc3ccco3)c(=O)c2cc1OCC
InChIKey: GDLLQXCASMAJKB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.49, ALogP 3.16, HBA 7, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)sc(C)c1C
InChIKey: QCYOVBFDTZOTSB-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 497.6, ALogP 4.57, HBA 10, HBD 1, PSA 112.14, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccco2)c2c1cc(O)c1ccccc12
InChIKey: YNVPNAKUHCVQSM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.39, ALogP 4.63, HBA 5, HBD 1, PSA 64.6, QED 0.55
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CCC(=O)O
InChIKey: NCOTYTQEFDETTH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 389.47, ALogP 4.3, HBA 5, HBD 2, PSA 92.7, QED 0.72
Compound (SMILES): CCOc1ccc(C2=NN=C(c3cccs3)Nc3ccc(OC)cc32)cc1OCC
InChIKey: UZLVZJKIIGTUBX-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 421.52, ALogP 5.18, HBA 7, HBD 1, PSA 64.44, QED 0.57
Compound (SMILES): COc1cc(CNc2[nH]cnc3c4cc(C)ccc4nc2-3)cc(OC)c1
InChIKey: FWZLYSSBSAFPMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.41, ALogP 4, HBA 5, HBD 2, PSA 72.06, QED 0.57
Compound (SMILES): CC/C(Nc1ccc2c(c1)CCC2)=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: XPFIVBJYHFICDL-FMQUCBEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.45, ALogP 3.54, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): Cc1ccc(N2C(=O)CC(c3ccsc3)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: MERYMFYEUXWOLK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.5, ALogP 5.22, HBA 3, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccc(Br)cc1
InChIKey: MTILOECLHXZTCA-NDENLUEZSA-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 418.25, ALogP 4.95, HBA 5, HBD 0, PSA 81.03, QED 0.4
Compound (SMILES): CCS(=O)(=O)n1nc(NCc2cccc(OC)c2)nc1NCc1cccc(OC)c1
InChIKey: VNHNLDOLDGQVNS-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 431.52, ALogP 2.72, HBA 9, HBD 2, PSA 107.37, QED 0.5
Compound (SMILES): CC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C#N)cc2)C1=O
InChIKey: NETRYQGGLSJJOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.36, ALogP 2.99, HBA 4, HBD 0, PSA 64.41, QED 0.8
Compound (SMILES): CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)c2cc(C)cc(C)c2)C=C1
InChIKey: MPUKSSRUGATSAU-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 448.57, ALogP 3.56, HBA 4, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): CCCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccc(OC)cc12
InChIKey: JKVLWOCBSHQBGO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.35, ALogP 2.03, HBA 4, HBD 3, PSA 108.49, QED 0.76
Compound (SMILES): O=C(CNCc1ccco1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: NRNQBQFKCLNMQH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.43, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nc2ccccc2s1
InChIKey: QMDKWUWJPNDHQC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.54, ALogP 4.05, HBA 5, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1C(c1cc(Cl)cc([N+](=O)[O-])c1O)c1c(C(=O)O)[nH]c2ccccc12
InChIKey: SHGNRLBRVBRCMJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 505.87, ALogP 5.49, HBA 5, HBD 5, PSA 169.55, QED 0.15
Compound (SMILES): Nc1c(C(=O)N2CCOCC2)sc2nc3c(cc12)CCC3
InChIKey: HEQQCBFMDVAFQV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.39, ALogP 1.84, HBA 5, HBD 1, PSA 68.45, QED 0.87
Compound (SMILES): Cc1c(NC(=O)COC(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: IXXOQDVJHVALDF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.6, ALogP 5.65, HBA 7, HBD 1, PSA 95.22, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN(c3cccc(OC)c3)S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: KBCGATBLWXAOSP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 495.6, ALogP 3.25, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): CCOC(=O)/C(C#N)=C\c1cc(C)n(-c2ccccc2)c1C
InChIKey: IKQDYQGUNZNQGO-WJDWOHSUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 3.56, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3cccs3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
InChIKey: QJSLRPRLHYKHKP-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 512.64, ALogP 4.71, HBA 9, HBD 1, PSA 105.51, QED 0.34
Compound (SMILES): O=C(COc1cccc2cccnc12)N1CCc2ccccc21
InChIKey: BZYGBRRUVLWNOE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.35, ALogP 3.2, HBA 3, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc2c(cc1Br)OCO2
InChIKey: PUPUGFQHKXCTGO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.23, ALogP 2.71, HBA 5, HBD 1, PSA 77.1, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: YSFCCJYKMUAZBO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.48, ALogP 1.86, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): NNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: RBXWURXMJQEQBP-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 322.37, ALogP 1.5, HBA 3, HBD 4, PSA 100.01, QED 0.33
Compound (SMILES): CCOc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIKey: NEMDLXOZDHPUDS-UHFFFAOYSA-O
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 539.62, ALogP 5.26, HBA 6, HBD 1, PSA 116.23, QED 0.27
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)c1
InChIKey: ZMPURJXLFSHBDK-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 409.44, ALogP 2.16, HBA 6, HBD 2, PSA 98.66, QED 0.59
Compound (SMILES): Fc1ccc(Cn2c(SCc3ccc(F)c(F)c3)nnc2C(F)(F)F)cc1
InChIKey: PQOUZWOKJVLDLB-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.35, ALogP 5.05, HBA 4, HBD 0, PSA 30.71, QED 0.44