lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCCCCC1
InChIKey: ZRQHPJPODZNKGW-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 426.33, ALogP 4.03, HBA 4, HBD 0, PSA 67.59, QED 0.74
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1S(=O)(=O)NCCO
InChIKey: HKBCILHIHAHLJZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 503.41, ALogP 4.93, HBA 6, HBD 3, PSA 104.21, QED 0.33
Compound (SMILES): O=C(CSc1nnc(O)n1Cc1ccccc1)Nc1ccc(F)c(F)c1F
InChIKey: IEQYIAUWSLDIHD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.38, ALogP 3.18, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): C[C@@H]1Oc2ccc(C(=O)C[C@@H](C(=O)O)c3ccc4c(c3)OCO4)cc2O1
InChIKey: LKTLJSIATFZNGD-ZWNOBZJWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.33, ALogP 2.97, HBA 6, HBD 1, PSA 91.29, QED 0.82
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)c1
InChIKey: RLVMIWMFVKAKEP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.42, ALogP 4.73, HBA 5, HBD 1, PSA 77.77, QED 0.52
Compound (SMILES): Cc1ccc2c(C)c(C(=O)Nc3nnc(C)s3)oc2c1
InChIKey: OBFFXAQNXSRJES-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.34, ALogP 3.46, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1nn(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2c1sc1ccccc12
InChIKey: URKRMWBXYPPRJJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.97, ALogP 3.92, HBA 6, HBD 0, PSA 58.44, QED 0.47
Compound (SMILES): O=C(NC1CCCCCC1)c1nc2ncccn2n1
InChIKey: LLEAWHJMHQAQJY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.31, ALogP 1.58, HBA 5, HBD 1, PSA 72.18, QED 0.83
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIKey: WBMFCSWUYHUKII-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.47, ALogP 4.96, HBA 5, HBD 1, PSA 78.92, QED 0.7
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: KEOXLYIBJADNMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.52, ALogP 2.6, HBA 7, HBD 0, PSA 75.63, QED 0.65
Compound (SMILES): CC/C(=C\c1oc2cc3ccccc3cc2[n+]1CC)Nc1ccccc1.[I-]
InChIKey: BTWPKNKVJUTEJV-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 343.45, ALogP 5.76, HBA 2, HBD 1, PSA 29.05, QED 0.47
Compound (SMILES): CC1CCCCN1Cc1c(C#N)c2ccccc2n1C
InChIKey: KXZXVMGRGJASPU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.38, ALogP 3.42, HBA 3, HBD 0, PSA 31.96, QED 0.83
Compound (SMILES): Cc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCCCC3C)c2c1
InChIKey: UGDMQTRZGCCDBK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 380.51, ALogP 4.75, HBA 4, HBD 0, PSA 50.27, QED 0.66
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C1=O
InChIKey: XVIXMACKTWWHMQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.55, ALogP 2.72, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): CCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: YGYJVWCTRPUMDI-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 0.89, HBA 6, HBD 0, PSA 61.82, QED 0.78
Compound (SMILES): C=CCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChIKey: KTIFBMRGGFBRIY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 464.52, ALogP 4.3, HBA 6, HBD 0, PSA 87.47, QED 0.35
Compound (SMILES): COc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(O)nc2cc1OC
InChIKey: PTTFOMLOGOQYCE-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 478.55, ALogP 3.92, HBA 10, HBD 1, PSA 111.56, QED 0.38
Compound (SMILES): CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)s1
InChIKey: BYNBYSXFLMGCQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.51, ALogP 3.81, HBA 7, HBD 2, PSA 93.79, QED 0.68
Compound (SMILES): Cc1c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)c(F)c32)c(=O)n(-c2ccccc2)n1C
InChIKey: GAZZUUNPZBSNRV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.47, ALogP 3.37, HBA 7, HBD 1, PSA 89.47, QED 0.48
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc(Cl)c2)cc1OC
InChIKey: WZBONCPJUOFXET-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.82, ALogP 4.39, HBA 3, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): Cc1cc(COc2ccccc2)oc1C(=O)O
InChIKey: AJUGKZCPMRYOAV-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 232.24, ALogP 2.87, HBA 3, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(C(=O)OC)cc1
InChIKey: CPGUUWWAHUUTRH-BHGWPJFGSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.65, ALogP 6.69, HBA 4, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): CCCOC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: OHNMWHQCKXBPCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.35, ALogP 3.18, HBA 6, HBD 1, PSA 107.77, QED 0.44
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)Cc4cccs4)c3)nc2c1
InChIKey: OPMWDIBAAWLKQY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 348.43, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): CCc1ccccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O
InChIKey: QNYPVVOZCGEVIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.56, ALogP 2.05, HBA 5, HBD 1, PSA 103.86, QED 0.68
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1
InChIKey: MFZRVIZLFDIOQP-BPIPJCDFSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 436.51, ALogP 2.67, HBA 5, HBD 2, PSA 114.09, QED 0.51
Compound (SMILES): CCn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1
InChIKey: PPEUCMUXQXJLBD-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 358.52, ALogP 4.93, HBA 7, HBD 0, PSA 43.6, QED 0.47
Compound (SMILES): N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2o1
InChIKey: WAZYRPYUJFAGAE-CSKARUKUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.16, ALogP 5.2, HBA 3, HBD 0, PSA 49.82, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1
InChIKey: XGPZFMJMARBYHG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 526.66, ALogP 3.12, HBA 8, HBD 1, PSA 102.76, QED 0.27
Compound (SMILES): O=c1c(-c2ccccc2)c(O)c2ccccc2n1-c1ccccc1
InChIKey: YWEIHGYPWBJOHR-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 5309 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.36, ALogP 4.36, HBA 3, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C
InChIKey: SEPJAVONZRZYPJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 466.54, ALogP 4.55, HBA 6, HBD 0, PSA 69.36, QED 0.37
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccc(F)cc2)c1
InChIKey: HNBIAQXDNPUYTF-FGZHOGPDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.43, ALogP 4.5, HBA 3, HBD 1, PSA 35.83, QED 0.74
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: IFQHLXCLHLANDD-KKBIDQMISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.99, ALogP 5.64, HBA 4, HBD 0, PSA 42.43, QED 0.37
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: UQYGTSUHRWFADT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 510.64, ALogP 2.31, HBA 7, HBD 2, PSA 125.12, QED 0.53
Compound (SMILES): O=S(=O)(NCCc1c[nH]c2ccccc12)c1ccccc1
InChIKey: CTDQKZGWJQNLIZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.38, ALogP 2.69, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): Cc1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1
InChIKey: UEUYFDQNOUBXPR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.46, ALogP 2.59, HBA 6, HBD 0, PSA 76.57, QED 0.76
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2n1
InChIKey: DJFZKZSOMMIQLN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507, ALogP 3.12, HBA 8, HBD 2, PSA 107.76, QED 0.39
Compound (SMILES): COC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
InChIKey: MCJLNQAFMBCOOS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.48, ALogP 3.13, HBA 8, HBD 1, PSA 92.45, QED 0.61
Compound (SMILES): CCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: ZJOBRWSWAPAQAF-ZSAJISLYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.5, ALogP 3.77, HBA 5, HBD 2, PSA 93.73, QED 0.47
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(OC)cc3nc2O)c1
InChIKey: PGVMPOWHVIJEHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.51, ALogP 3.72, HBA 8, HBD 1, PSA 119.17, QED 0.38
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2C)n1
InChIKey: MNBURZVTYWTTMT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.38, ALogP 2.66, HBA 4, HBD 0, PSA 51.96, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
InChIKey: FZTPUVPOXKVCBN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.41, ALogP 3.77, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): CC(C)CN1C(=O)c2ccccc2C1(O)Cc1ccccc1
InChIKey: KATBHAOYBTWGDZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.38, ALogP 3.19, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): C[C@H]1CC[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2[C@@H]1c1ccccc1
InChIKey: LCEPWRZCGOJERG-LDTOTXGLSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.45, ALogP 3.1, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Oc1ccc(Cl)cc1N1C(=O)CCC1=O)c1ccco1
InChIKey: SMNNXQHUQDZNHL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.7, ALogP 2.81, HBA 5, HBD 0, PSA 76.82, QED 0.49
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cc(C)cc1C.Cl
InChIKey: WZRJMHQLIFFFQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 302.46, ALogP 4.2, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1OCCN(C)C
InChIKey: FTYOSVOSXOLKLF-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 235.37, ALogP 3.23, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2nc3ncccn3n2)c(C(=O)OC)c1C
InChIKey: MTNDVCNEIIJXQO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 389.39, ALogP 1.71, HBA 10, HBD 1, PSA 124.78, QED 0.65
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cccs1
InChIKey: YXIOSCHXPFQHOJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.3, ALogP 2.41, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: MWMBIUUYBQWKJX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.55, ALogP 3.05, HBA 8, HBD 3, PSA 141.95, QED 0.44
Compound (SMILES): CCn1cnc2cc(NCc3cccc(OC)c3O)ccc21
InChIKey: BGTVYGBMHZOCPF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 3.38, HBA 5, HBD 2, PSA 59.31, QED 0.76
Compound (SMILES): Cc1nc2cc(N3CCCCC3)c(NC(=O)c3cccnc3)cc2c(=O)n1Cc1ccccc1
InChIKey: MTVKCPKOKLLYCE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.55, ALogP 4.39, HBA 6, HBD 1, PSA 80.12, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(C)sc1C
InChIKey: VXIHFTRBYNURRC-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 304.37, ALogP 2.62, HBA 6, HBD 1, PSA 85.34, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)COc1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIKey: VYHKUHJLSJWRFU-KRWDZBQOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.91, ALogP 4.21, HBA 4, HBD 2, PSA 67.01, QED 0.61
Compound (SMILES): CCOC(=O)C(CSCc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FTHUCLYLZXZHIV-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 339.46, ALogP 3.38, HBA 5, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): O=C(CSc1nccc(-c2cccs2)n1)Nc1cccc(Cl)c1
InChIKey: NISZYJXKJQAWHU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.88, ALogP 4.59, HBA 5, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)ns1)c1cccs1
InChIKey: CHDAFYOXKXUPTN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.37, ALogP 3.52, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): c1ccc(-c2nnc(Cn3c4ccccc4c4nc5ccccc5nc43)o2)cc1
InChIKey: UEWMKLSBIPQCFX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.41, ALogP 4.84, HBA 6, HBD 0, PSA 69.63, QED 0.44
Compound (SMILES): Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12
InChIKey: NMPFRVZQTAKMBJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.38, ALogP 2.81, HBA 7, HBD 1, PSA 85.07, QED 0.62
Compound (SMILES): C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N\N=C2/CC[C@@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@@H]1C5
InChIKey: AJPSBXJNFJCCBI-PZQVLSSCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 650.78, ALogP 3.28, HBA 10, HBD 4, PSA 130.58, QED 0.29
Compound (SMILES): NC(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1
InChIKey: MJYYELMTGSJDCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.24, ALogP 1.9, HBA 5, HBD 2, PSA 111.4, QED 0.63
Compound (SMILES): CC(C)(C)NCC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.O=P(O)(O)O
InChIKey: VJZWDKXYFVTRRS-BTQNPOSSSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 394.36, ALogP 5.08, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)Cc1ccc(Nc2nc(S)nc3ccccc23)cc1
InChIKey: HWUDIEVPMAGOIN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 380.52, ALogP 4.37, HBA 5, HBD 3, PSA 66.91, QED 0.42
Compound (SMILES): Cc1csc(NC(=O)CCc2nc3ccccc3s2)n1
InChIKey: UCJDLVITHMQABW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.41, ALogP 3.63, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CN(C)CN1C(=O)S/C(=C2/C(=O)N(CN(C)C)c3ccccc32)C1=O
InChIKey: IHSVGUNOFKTLFA-BUHFOSPRSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.44, ALogP 1.48, HBA 6, HBD 0, PSA 64.17, QED 0.76
Compound (SMILES): Cc1c(C(=O)OC(C)C)sc2ncnc(O)c12
InChIKey: QIWZIGAHASAKRG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.29, ALogP 2.27, HBA 6, HBD 1, PSA 72.31, QED 0.83
Compound (SMILES): Cc1nc2ncccn2c1-c1csc(NCc2ccco2)n1
InChIKey: VLHRIYMAVVINPX-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.37, ALogP 3.37, HBA 7, HBD 1, PSA 68.25, QED 0.63
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)C1CC(=O)N(Cc3ccco3)C1)oc1ccccc12
InChIKey: RCRYEULADYYSAD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.46, ALogP 3.72, HBA 7, HBD 1, PSA 111.22, QED 0.42
Compound (SMILES): Cc1ccccc1OCCn1cc(C=O)c2ccccc21
InChIKey: VLODCKSYZHDUEN-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 279.34, ALogP 3.84, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cccc(OCc3ccccc3F)c2)SC1=S
InChIKey: IPUZEDZRHUASRQ-CXUHLZMHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  38230 nM (pChEMBL 4.418000221252441)
Descriptors: MW 403.46, ALogP 3.69, HBA 5, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): COCCCNCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIKey: PUOLWJXPTPMBKP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.24, ALogP 3.15, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCOc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIKey: BRFGMGWULSCPOK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.33, ALogP 3.48, HBA 5, HBD 1, PSA 73.86, QED 0.73
Compound (SMILES): COc1ccc2cc(-c3ccon3)ccc2c1
InChIKey: TYZXFXXKXPDBDS-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 225.25, ALogP 3.5, HBA 3, HBD 0, PSA 35.26, QED 0.67
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCC2
InChIKey: CMXOFXZKZSVSRM-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 335.34, ALogP 2.48, HBA 6, HBD 2, PSA 128.47, QED 0.65
Compound (SMILES): COc1ccc2nc(SCC(=O)NC3CCCC3)c(C)cc2c1
InChIKey: RYGFYCRCJPWIMP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.45, ALogP 3.7, HBA 4, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)c1
InChIKey: WDOJOQIBXCNSSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.4, ALogP 1.64, HBA 7, HBD 3, PSA 128.07, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: DKYVVNLWACXMDW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.37, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): OCCSc1ncnc2c1oc1ccccc12
InChIKey: UAJDCIINZLHZAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.29, ALogP 2.46, HBA 5, HBD 1, PSA 59.15, QED 0.57
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1ccc(Cl)s1
InChIKey: FODXHNGBBQDMQS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.78, ALogP 2.28, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1cccc(-n2cnc(C(=O)NC3CCCCCC3)c2)n1
InChIKey: OMXHLELEEVZALR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 298.39, ALogP 3.03, HBA 4, HBD 1, PSA 59.81, QED 0.89
Compound (SMILES): COc1ccc(-n2cc(CN(C)CCO)c(-c3cccc(F)c3)n2)cc1
InChIKey: JJCHJSIPXJZUMK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.41, ALogP 3.11, HBA 5, HBD 1, PSA 50.52, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIKey: UWGRUXNLCPMKBK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.5, ALogP 1.4, HBA 7, HBD 0, PSA 76.78, QED 0.64
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: HHFJDIHLPIEXBY-PLRJNAJWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.5, HBA 6, HBD 1, PSA 121.98, QED 0.46
Compound (SMILES): CCc1cc2c(=O)n(C(C)C(=O)OC3CCCCC3)cnc2s1
InChIKey: ICBVFWNIRNEZJP-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 334.44, ALogP 3.46, HBA 6, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CN2C(=O)CN(C)C2=O)nc1C
InChIKey: QJPLPILLJOTXDY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.49, ALogP 2.06, HBA 7, HBD 0, PSA 100.12, QED 0.49
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=C(/C#N)c3ccccc3F)ccc21
InChIKey: JVNWNXCBLKEJCZ-LCYFTJDESA-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 307.33, ALogP 3.08, HBA 4, HBD 0, PSA 50.72, QED 0.54
Compound (SMILES): O=C(CC1C(=O)NCCN1C(S)=Nc1ccccc1)Nc1ccc(F)cc1
InChIKey: PWRYDYSYKKJQRO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.45, ALogP 2.57, HBA 3, HBD 3, PSA 73.8, QED 0.43
Compound (SMILES): Cc1ccc(Cn2ccc(O)c(Cc3ccccc3)c2=O)cc1
InChIKey: VIKDFSQMMLHWEP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 > 43812 nM (pChEMBL 4.357999801635742)
Descriptors: MW 305.38, ALogP 3.5, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCCN(Cc2cccc3cnccc23)C1
InChIKey: PCMYQCCHWVPMMG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.88, ALogP 4.98, HBA 3, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CC(C)OC(=O)NC(c1ccccc1)C(Cl)(Cl)Cl
InChIKey: RVBRGHXSSVCIBI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.61, ALogP 4.23, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1
InChIKey: XJNWGZXILLHYJE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.39, ALogP 3.27, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCCCC1
InChIKey: YDVWQUFAKLWTBU-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 350.28, ALogP 4.87, HBA 2, HBD 0, PSA 16.38, QED 0.72