lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)C(C)C)s1
InChIKey: AYIGFKLJMBDDIX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.62, ALogP 2.52, HBA 7, HBD 2, PSA 121.36, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(C)C.O=CO
InChIKey: XJMJFAGUOGQWDT-BDURURIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 389.5, ALogP 0.44, HBA 5, HBD 3, PSA 103.43, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c1ccccc1
InChIKey: NSAMGICNVZLRBS-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 322.32, ALogP 3.26, HBA 5, HBD 0, PSA 73.58, QED 0.32
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C)o3)cc2)nc(C)n1
InChIKey: SHGDWRKNMFGYDQ-DHZHZOJOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.47, ALogP 3.45, HBA 6, HBD 2, PSA 114.19, QED 0.6
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1
InChIKey: FZURUBXJRIOYIA-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 430.93, ALogP 4.63, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C(NCC1CCCO1)Nc1cc(Cl)cc(Cl)c1
InChIKey: ZMYFHEAXUNWZJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.16, ALogP 3.29, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)c(OC)c1
InChIKey: XELQZHHCHDESJV-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 465.53, ALogP 4.94, HBA 8, HBD 2, PSA 117.08, QED 0.59
Compound (SMILES): COCCN(C(S)=Nc1c(C)cc(C)cc1C)C(C)c1cccs1
InChIKey: ZZONPNBTGBOHIB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.56, ALogP 5.3, HBA 3, HBD 1, PSA 24.83, QED 0.43
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)c1
InChIKey: YTASKLDJTLEWHG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 5.33, HBA 3, HBD 1, PSA 59.31, QED 0.53
Compound (SMILES): CCOc1ccc(N2C(=O)C3Sc4nc(O)sc4C(c4ccc(OC)c(OC)c4)C3C2=O)cc1
InChIKey: HWKMXZMWBMXBMP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.58, ALogP 4.06, HBA 9, HBD 1, PSA 98.19, QED 0.51
Compound (SMILES): COc1cc(NC(=O)CC2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1
InChIKey: IPXVGMAZILWCLQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.52, ALogP 4.52, HBA 5, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): CCCn1nnnc1NCc1cccc(OC)c1
InChIKey: FSGBTUVFBXATMG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 247.3, ALogP 1.7, HBA 6, HBD 1, PSA 64.86, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: XHKKZQTYUPQSBM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 339.78, ALogP 3.25, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=C1/C(=C/c2cccs2)NC(=S)N1C1CC1
InChIKey: BRLMBIRRZVHDPF-TWGQIWQCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.35, ALogP 1.97, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCOc1ccc(CNc2nc3[nH]c(C)c(Cc4ccccc4)c(=O)n3n2)cc1
InChIKey: KXLQXDLQPVOUMG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.46, ALogP 3.33, HBA 6, HBD 2, PSA 84.31, QED 0.51
Compound (SMILES): O=C(NNC(=O)c1cc(-c2cccnc2)nc2ccccc12)Nc1ccc(Cl)cc1
InChIKey: HPFLRTDXXNYFMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.86, ALogP 4.42, HBA 4, HBD 3, PSA 96.01, QED 0.43
Compound (SMILES): Fc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1
InChIKey: QEIBHTVPODJYPT-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 299.37, ALogP 3.96, HBA 2, HBD 1, PSA 27.63, QED 0.85
Compound (SMILES): Cc1cc(-n2nnc3ccccc32)nc2ccccc12
InChIKey: RKYSYAAGYUDXCL-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 260.3, ALogP 3.28, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1
InChIKey: NYPVFMMCIDJGCG-DIBXZPPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 517.63, ALogP 4.57, HBA 5, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cccc3nonc23)cc1OC
InChIKey: XKLCDTQTCWTWNH-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 482.52, ALogP 3.38, HBA 8, HBD 1, PSA 123.86, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIKey: WTCBIBFMKSWYCN-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 365.42, ALogP 4.22, HBA 2, HBD 1, PSA 18.51, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(OC)nc2)C(C)C)cc1
InChIKey: MCSVMXTZUZASOZ-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.41, ALogP 2.49, HBA 5, HBD 2, PSA 89.55, QED 0.79
Compound (SMILES): CCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC
InChIKey: QAWINFFLUYZCRE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.55, ALogP 3.3, HBA 8, HBD 1, PSA 101.68, QED 0.51
Compound (SMILES): CC(NC(=O)c1cccnc1)C(c1cccs1)N1CCN(C)CC1
InChIKey: QXHRALVHENFARW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.48, ALogP 2.25, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): COc1ccc(C)cc1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: QMMHBCWAIRGSNJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.47, ALogP 3.79, HBA 3, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): Cn1c(=O)c(C(=O)CCl)c(N)n(CC2CC2)c1=O
InChIKey: SUGNLQJJGCPBLH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.7, ALogP -0.04, HBA 6, HBD 1, PSA 87.09, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)no1
InChIKey: ZLBUPJCRGNBPQX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.46, ALogP 3.54, HBA 7, HBD 1, PSA 90.02, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: XJDDMSGVUVDFLQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.87, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2ccc(C(=O)O)cc2)C1=O
InChIKey: MKJVBZQQDXDFQI-UDWIEESQSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 429.46, ALogP 4.28, HBA 6, HBD 1, PSA 103.4, QED 0.61
Compound (SMILES): Cc1cccc(OCc2nnc(SC(C)C(=O)O)n2Cc2ccccc2)c1
InChIKey: PNGGBTPXXPDZQD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.47, ALogP 3.78, HBA 6, HBD 1, PSA 77.24, QED 0.6
Compound (SMILES): O=C(Nc1nncs1)C(Sc1ccccc1)c1ccccc1
InChIKey: XZHYNIDBYPHYSS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.43, ALogP 4.01, HBA 5, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): CN(C(=O)C1CCOC1)c1nnc(-c2cccnc2)s1
InChIKey: PHWXGQWOGSTQRY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.35, ALogP 1.6, HBA 6, HBD 0, PSA 68.21, QED 0.86
Compound (SMILES): CC12CCC(=O)N1C(C(=O)OCc1c(Cl)cccc1Cl)CS2
InChIKey: TUEUDKMLLGITBF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.26, ALogP 3.49, HBA 4, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): C=CCOC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: WPSQOGFIDYKBAN-YADARESESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.47, ALogP 3.95, HBA 7, HBD 1, PSA 95.2, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)CC(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccccc1
InChIKey: YPPJHVYFOWSIJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 4.94, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): Cl.NC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2
InChIKey: LRQBMLXMIKYQHO-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 449.53, ALogP 3.18, HBA 6, HBD 2, PSA 93.89, QED 0.62
Compound (SMILES): COc1cc(C2C(C#N)=C(C)NC(C)=C2C#N)cc(OC)c1OC
InChIKey: YMROQNXIMWYKBL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.37, ALogP 2.99, HBA 6, HBD 1, PSA 87.3, QED 0.92
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1
InChIKey: XRGWZIGGCNSFRY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCCC3)c3ccccc3c2=O)c(OC)c1
InChIKey: MQBMYXNMPQDTOO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 464.52, ALogP 2.58, HBA 7, HBD 2, PSA 111.55, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: YSSKILJIEICGRQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.4, ALogP 1.38, HBA 5, HBD 0, PSA 53.51, QED 0.84
Compound (SMILES): O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)N1CCOCC1
InChIKey: XUMIDBHWHHBDQQ-GHRIWEEISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 417.49, ALogP 1.42, HBA 7, HBD 0, PSA 79.39, QED 0.69
Compound (SMILES): O=C(O)c1ccc(C2CCCCC2)cn1
InChIKey: LUNILJUTNGKCJL-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 205.26, ALogP 2.83, HBA 2, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): Cc1cccc(C(=O)NN2C(=O)C3C(c4ccccc4)C=CC(c4ccccc4)C3C2=O)c1
InChIKey: DGIPIXVOSCFGRT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.51, ALogP 4.38, HBA 3, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): CC1=C(C(N)=O)C(c2ccncc2)n2nc(-c3ccccc3Cl)nc2N1
InChIKey: RGLYVBYFBSXDNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.81, ALogP 2.77, HBA 6, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): CCOc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCCC(=O)Nc1ccccn1
InChIKey: BIAZYVBMXHBICO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.56, ALogP 3.68, HBA 5, HBD 2, PSA 100.63, QED 0.54
Compound (SMILES): N#CCC1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1
InChIKey: HKTNJZADJOHHLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.8, ALogP 4.38, HBA 2, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): Cc1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIKey: MBFWLLMQLRTWSM-ZHZULCJRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.44, ALogP 3.13, HBA 6, HBD 1, PSA 93.78, QED 0.47
Compound (SMILES): CC(C)CN(C(=O)CN1CCN(c2ccccc2O)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: RBRSKQDJEAUHRW-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 472.59, ALogP 1.29, HBA 8, HBD 3, PSA 127.9, QED 0.53
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)O)c1C
InChIKey: WMRNFMBTPIPBCF-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 315.37, ALogP 3.51, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): Cc1cc(C(=O)O)sc1C(N)C(=O)O
InChIKey: KOMWRBFEDDEWEP-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 215.23, ALogP 0.84, HBA 4, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C)n(C)c1=O
InChIKey: MBMABXYCKSXMQE-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 417.54, ALogP 1.15, HBA 8, HBD 1, PSA 90.92, QED 0.75
Compound (SMILES): Cc1ccc(CNc2ncccc2-c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: NEFFOGBGTYEZJC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.85, ALogP 5.37, HBA 5, HBD 1, PSA 63.84, QED 0.51
Compound (SMILES): CCc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1
InChIKey: MLEREFHIVXDOQX-MDZDMXLPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.33, ALogP 1.73, HBA 6, HBD 0, PSA 87.14, QED 0.63
Compound (SMILES): O=C1/C(=C/Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c2ccccc2C(=O)N1c1ccc(Cl)cn1
InChIKey: YBOGDRVWGFFTGN-XQNSMLJCSA-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 534.98, ALogP 4.45, HBA 7, HBD 2, PSA 121.61, QED 0.27
Compound (SMILES): CCCOc1ccc(-c2cn3ccccc3n2)cc1
InChIKey: IKXXSRXDFHGKST-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 252.32, ALogP 3.79, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3ccc[n+]([O-])c3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KYBKBJIPIVZNKG-SAYLLPIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 580.5, ALogP 6.42, HBA 3, HBD 0, PSA 56.48, QED 0.2
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C=C(c3cncnc3)CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WWHRMAVHLKUIEG-BIYSMUELSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 565.49, ALogP 6.58, HBA 4, HBD 0, PSA 55.32, QED 0.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccnc3ccccc23)cs1)C1CCCCC1
InChIKey: GXPYWYRUTUBCTI-WDNCENIBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2coc3ccccc23)cs1)C1CCCCC1
InChIKey: ZUMLKIWDRBKBKC-OWSXEPHWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 494.66, ALogP 4.89, HBA 6, HBD 2, PSA 87.47, QED 0.49
Compound (SMILES): CCN(C(=O)c1cnc(-c2ccc(C#N)cc2C)cn1)c1ccc(OC)nc1
InChIKey: ZKKNPTBHTDGIHV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 373.42, ALogP 3.39, HBA 6, HBD 0, PSA 92, QED 0.68
Compound (SMILES): COCCN(C(=O)c1cnc(-c2ccc(C#N)cc2C)cn1)c1ccc(OC)nc1
InChIKey: WKYGORFDNJDYEA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 403.44, ALogP 3.02, HBA 7, HBD 0, PSA 101.23, QED 0.6
Compound (SMILES): CCN(C(=O)c1cnc(-c2cccc(F)c2C)cn1)c1ccc(OC)nc1
InChIKey: SYYCAJHVEXJGJI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.4, ALogP 3.66, HBA 5, HBD 0, PSA 68.21, QED 0.69
Compound (SMILES): CCN(C(=O)c1cnc(-c2cccc(C)c2C)cn1)c1ccc(OC)nc1
InChIKey: NSJAQLDCCBDFPD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.43, ALogP 3.83, HBA 5, HBD 0, PSA 68.21, QED 0.69
Compound (SMILES): COc1ccc(N(C(=O)c2cnc(-c3cccc(C)c3C)cn2)C(C)C)cn1
InChIKey: OEBYQAZSQJUSMJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned OT receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 376.46, ALogP 4.22, HBA 5, HBD 0, PSA 68.21, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: UYFZFNBZWUNCQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 533.59, ALogP 6.32, HBA 6, HBD 4, PSA 129.72, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1
InChIKey: DGDQMZKPMBIFOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 547.62, ALogP 6.63, HBA 6, HBD 4, PSA 129.72, QED 0.19
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(F)cc4)c4ccccc34)c21
InChIKey: GKJTUMVXJVVWIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 565.61, ALogP 6.47, HBA 7, HBD 3, PSA 118.86, QED 0.22
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)c21
InChIKey: VYUIFWUMNSBCAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.62, ALogP 6.33, HBA 7, HBD 3, PSA 118.86, QED 0.23
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)c4ccccc34)c21
InChIKey: JBNYIHPVUCADJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 548.61, ALogP 5.73, HBA 8, HBD 3, PSA 131.75, QED 0.25
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)n(C)c23)c2ccccc12
InChIKey: MDSOZSMYMNLAET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 485.55, ALogP 4.88, HBA 7, HBD 3, PSA 118.86, QED 0.34
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cc1
InChIKey: JIFZZVZROIFPKB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 561.65, ALogP 6.64, HBA 7, HBD 3, PSA 118.86, QED 0.22
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3c2[nH]c(=O)n3C)c2ccccc12
InChIKey: BRIAJUSRRXNGGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 485.55, ALogP 4.88, HBA 7, HBD 3, PSA 118.86, QED 0.34
Compound (SMILES): Cn1c(=O)[nH]c2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)ccnc21
InChIKey: LQAXALKNUCJSBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 547.62, ALogP 6.33, HBA 7, HBD 3, PSA 118.86, QED 0.23
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)c3ccccc23)cc1
InChIKey: FAYCQXRMZWBJOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 561.65, ALogP 6.64, HBA 7, HBD 3, PSA 118.86, QED 0.22
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2Cl)CC1
InChIKey: JFBTWUTWFGXZLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 378.3, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3OC)cc2Cl)CC1
InChIKey: WKPWPQPLJKMEQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 373.88, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2Cl)CC1
InChIKey: UPEXLJSFWIFHBM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.89, ALogP 4.04, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): NCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: ARKBMNLTGFBKCG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 581.92, ALogP 7.25, HBA 3, HBD 1, PSA 55.56, QED 0.18
Compound (SMILES): NCCC(CC(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1
InChIKey: SJQLWFYLRHHGAF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 595.94, ALogP 7.95, HBA 3, HBD 1, PSA 55.56, QED 0.16
Compound (SMILES): CNCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: AUJWASLBKNLABL-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 595.95, ALogP 7.51, HBA 3, HBD 1, PSA 41.57, QED 0.16
Compound (SMILES): O=C(C(CNCc1ccccc1)Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: PPBSDRHRLCOCPR-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in PBS buffer at pH 7.4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 672.04, ALogP 9.08, HBA 3, HBD 1, PSA 41.57, QED 0.1
Compound (SMILES): O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cccnc1
InChIKey: UBEOAFQCFKQVDY-QPEQYQDCSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 148.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 329.15, ALogP 3.19, HBA 4, HBD 0, PSA 51.55, QED 0.63
Compound (SMILES): COc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)c(Br)c1
InChIKey: IYMUJHQOEFTVDN-AUWJEWJLSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.18, ALogP 3.2, HBA 5, HBD 0, PSA 60.78, QED 0.62
Compound (SMILES): COc1cccc(C2=N/C(=C\c3cccnc3)C(=O)O2)c1
InChIKey: ISCAAVQPKHJVMY-ZSOIEALJSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 395.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.28, ALogP 2.43, HBA 5, HBD 0, PSA 60.78, QED 0.64
Compound (SMILES): Cc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1[N+](=O)[O-]
InChIKey: NNHQTSOGKHXVBF-QPEQYQDCSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant DAPK3
Measurement: IC50 = 533.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 309.28, ALogP 2.64, HBA 6, HBD 0, PSA 94.69, QED 0.38
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: YAYGKNVDBLFWFW-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human A2780 cells assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 = 1436 nM (pChEMBL 5.840000152587891)
Descriptors: MW 475.52, ALogP 1.56, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: MWMRJYLEVAWDDL-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.49, ALogP 0.93, HBA 7, HBD 3, PSA 142.11, QED 0.21
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: WMJKIJLFVOMJDF-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1 by fluorometric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.6, ALogP 2.3, HBA 7, HBD 2, PSA 133.32, QED 0.2
Compound (SMILES): O=C(CSc1cc(-c2nn(CC(O)CN3CCC(c4ccccn4)CC3)c3c2CNCC3)ccc1C(F)(F)F)N1CCCC1
InChIKey: SZNPKYOGIQSLQI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus expression sytem after 15 mins by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 628.76, ALogP 4.56, HBA 8, HBD 2, PSA 86.52, QED 0.34
Compound (SMILES): CCN1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)N4CCCC4)c3)nn2CC(O)CN2CCC(c3ccccn3)CC2)C1
InChIKey: BNQVFVPZXLTYLM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in baculovirus expression sytem after 15 mins by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 656.82, ALogP 5.3, HBA 8, HBD 1, PSA 77.73, QED 0.3