lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: CDMGPDPGOOJHDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.87, ALogP 5.1, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2CC(=O)O)cc1
InChIKey: PCXIOEHMINECRC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.31, ALogP 2.57, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(F)cc2)n1CC(=O)O
InChIKey: HSGWFJNNFBQUEX-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 291.28, ALogP 2.4, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): Cc1ccc(OCc2ccoc2C(=O)O)cc1C
InChIKey: JWVMSZBUUVSMRB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 246.26, ALogP 3.17, HBA 3, HBD 1, PSA 59.67, QED 0.9
Compound (SMILES): Cc1oc(CSCC2CCCO2)cc1C(=O)O
InChIKey: GBNFJRLLOAGPHB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.32, ALogP 2.7, HBA 4, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): CN(C)C(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-TZIWHRDSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 kinase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: FQQBEIJONNHOOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 372.42, ALogP 3.56, HBA 4, HBD 1, PSA 76.13, QED 0.71
Compound (SMILES): CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNRVLDJGPHVQDJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.88, ALogP 4.08, HBA 4, HBD 1, PSA 76.13, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HHVWXARVLQJQML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.83, ALogP 4.55, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CSRCTMMPOWLLFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.83, ALogP 4.55, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CN(C)C(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIKey: YEIAMNOHYKXSFB-FPOVZHCZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ERBb2 by DELFIA assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 566.06, ALogP 5.59, HBA 8, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1
InChIKey: NWYDMOZVLPTBJI-FNORWQNLSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.38, ALogP 1.67, HBA 5, HBD 2, PSA 105.59, QED 0.74
Compound (SMILES): O=C(O)CCCNc1n[nH]c(=O)[nH]c1=O
InChIKey: IEFQSCKFGFPONZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 214.18, ALogP -1.27, HBA 5, HBD 4, PSA 127.94, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1
InChIKey: PRUWCTHROOMUJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of low pH-induced calcium influx
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.28, ALogP 6.9, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)c(-c2ccco2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBYDAJHWAIPJES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.33, ALogP 5.44, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): Cc1ccc(-c2cncc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)c2)s1
InChIKey: SELHIMASMNUSIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 434.97, ALogP 4.96, HBA 5, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1
InChIKey: JTXKHBABVHIRCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as suppression of forskolin-stimulated cAMP accumulation
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 384.89, ALogP 3.82, HBA 5, HBD 1, PSA 89.27, QED 0.86
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)CC1C
InChIKey: SOUPFDNQACDAQX-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.41, ALogP 2.98, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCC3CCCO3)c2C)CC1C
InChIKey: ONXLEUZXCQNZNJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.38, ALogP 1.82, HBA 6, HBD 1, PSA 94.69, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCS(=O)(=O)C1
InChIKey: WVNSXHZTOZDVNN-HWKANZROSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.42, ALogP 0.26, HBA 6, HBD 2, PSA 126.84, QED 0.68
Compound (SMILES): CCOC(=O)C(=Cc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIKey: LXEGLNQYFVTKMV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 1.93, HBA 6, HBD 1, PSA 105.77, QED 0.33
Compound (SMILES): C(=C/CSc1nnnn1-c1ccccc1)\CSc1nnnn1-c1ccccc1
InChIKey: ZYQCUPRYWDJYSQ-BQYQJAHWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.52, ALogP 3.08, HBA 10, HBD 0, PSA 87.2, QED 0.32
Compound (SMILES): CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1
InChIKey: HVSLRSOFVFGUPA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.93, ALogP 3.04, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WAFSHTVICTUASP-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 528.72, ALogP 1.73, HBA 6, HBD 5, PSA 168.39, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCI
InChIKey: WVKIJZMEKURTIW-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis preincubated 30 mins before [3H]AEA substrate addition
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 433.42, ALogP 6.35, HBA 1, HBD 1, PSA 29.1, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCI
InChIKey: KOHVJRAXSGONGW-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis preincubated 30 mins before [3H]AEA substrate addition
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 457.44, ALogP 6.68, HBA 1, HBD 1, PSA 29.1, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: DXEGNZVFQLRMQP-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 529.71, ALogP 1.21, HBA 7, HBD 6, PSA 180.42, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)C3CNC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NDNZSZVYHIQKKQ-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 555.71, ALogP 0.61, HBA 7, HBD 6, PSA 183.5, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCO)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NFFDOZRPFRQRCW-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 544.68, ALogP 0.77, HBA 7, HBD 6, PSA 191.7, QED 0.17
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-HAVJAKGFSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: NXELZZLOHMGXQA-AEHHTFQMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 641.82, ALogP 5.57, HBA 4, HBD 4, PSA 120.32, QED 0.13
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UORANSRNDKKBHI-BUDDBBPTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.59, ALogP 2.37, HBA 4, HBD 4, PSA 120.32, QED 0.36
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DINKFNGXYXCXET-CFPLTKAMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 565.72, ALogP 3.98, HBA 4, HBD 4, PSA 120.32, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: DGURFCUMIPDLKP-KIIRSEDSSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 537.66, ALogP 3.67, HBA 4, HBD 4, PSA 120.32, QED 0.23
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZOVGXRHGFWDKQE-KIIRSEDSSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 572.11, ALogP 4.32, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: MWTMCVFKRUPDMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 613.76, ALogP 5.33, HBA 4, HBD 4, PSA 120.32, QED 0.15
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: RHNGNMWBGQDHCL-WUVDXXIJSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 627.79, ALogP 5.18, HBA 4, HBD 4, PSA 120.32, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: NOTDOBQQTIMATG-BRMBYNPVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 676.82, ALogP 3.92, HBA 6, HBD 5, PSA 161.35, QED 0.14
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)C2CCN(C(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: UAAHGKIBNJJSAH-JVTBPUHLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 648.81, ALogP 3.9, HBA 5, HBD 4, PSA 140.63, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: ZUFOINAHHJZEII-YJSKTQEYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 685.85, ALogP 2.95, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)N[C@@H]3Cc4c([nH]c5ccccc45)CN([C@@H](CCCCN)C(=O)NCc4ccccc4)C3=O)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIKey: AOROARHDUIGAQH-ZATLWKIUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 725.92, ALogP 3.76, HBA 6, HBD 4, PSA 160.94, QED 0.18
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCC3(CCc4ccccc43)CC2)C1=O.O=C(O)C(F)(F)F
InChIKey: WNZLKXMIIUCTMO-WUVDXXIJSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 646.84, ALogP 4.92, HBA 4, HBD 4, PSA 123.56, QED 0.19
Compound (SMILES): NCCCC[C@@H](C(=O)NCCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: WZURUWGFQNMFMZ-CFPLTKAMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 565.72, ALogP 3.64, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BBLJAVFZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: FZVLPKXTAMQJHX-BMEVIYHTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.72, ALogP 4.16, HBA 4, HBD 4, PSA 120.32, QED 0.2
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1cccc2ccccc12)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: FKDSJYRAQVLZBV-JVTBPUHLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 601.75, ALogP 4.75, HBA 4, HBD 4, PSA 120.32, QED 0.16
Compound (SMILES): COC(=O)[C@H](CCCCN)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: VZIFZIHJHGBPNX-UTSIGBCTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 476.58, ALogP 2.45, HBA 5, HBD 3, PSA 117.52, QED 0.32
Compound (SMILES): NCCCC[C@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-XDSAXFAGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UGHKKZYHWPSEOO-OTTABGKNSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst4 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.62, ALogP 2.41, HBA 4, HBD 4, PSA 120.32, QED 0.33
Compound (SMILES): Cc1csc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)n1
InChIKey: UQZBEXRWKGGPGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 341.38, ALogP 2.42, HBA 8, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): Cc1cnc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)s1
InChIKey: QAYSCRQTQREBQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 341.38, ALogP 2.42, HBA 8, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): Nc1nc(-c2ncco2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: YKXAXNRPKPCUCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 311.28, ALogP 1.65, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Nc1nc(-c2cccs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VFOPMEYYKVBQQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 326.36, ALogP 2.72, HBA 7, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): Nc1nc(-c2cnn[nH]2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: WCWZDKZUOSZJPV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.28, ALogP 0.78, HBA 8, HBD 2, PSA 124.08, QED 0.57
Compound (SMILES): Nc1nc(-c2cncs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VVFOTYRTTIHHKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 327.35, ALogP 2.11, HBA 8, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): CCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CPCMZDILGQJEOE-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 528.68, ALogP 1.8, HBA 6, HBD 5, PSA 171.47, QED 0.22
Compound (SMILES): CCOC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: LUPXQCQGUVPHLX-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 544.68, ALogP 2.02, HBA 7, HBD 5, PSA 180.7, QED 0.21
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XIBQTLNUGOHWIX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 533.7, ALogP 3.11, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1
InChIKey: LVOVQRPAMXCXTM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.44, ALogP 3.41, HBA 4, HBD 2, PSA 91.65, QED 0.87
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3)c2n1
InChIKey: OSSDIBDBSUPBAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 292.3, ALogP 2.11, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(CC3CCCCC3)c2n1
InChIKey: WFNUCTUSPKUZKF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 298.35, ALogP 2.64, HBA 7, HBD 1, PSA 95.65, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(F)c3F)c2n1
InChIKey: HSZNXQGHVGSJAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc(F)cc3F)c2n1
InChIKey: MIHQHTZJUYIODA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cc(F)ccc3F)c2n1
InChIKey: HIKPTKYPQANVTC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3c(F)cccc3F)c2n1
InChIKey: KORPBNVHOKHHID-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIKey: MOGTYIPADGVXJV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 337.3, ALogP 2.02, HBA 9, HBD 1, PSA 138.79, QED 0.44
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIKey: VDEXMQKDCJCISX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.3, ALogP 2.02, HBA 9, HBD 1, PSA 138.79, QED 0.44
Compound (SMILES): COC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: VKZMSCRFHJJXBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 350.34, ALogP 1.9, HBA 9, HBD 1, PSA 121.95, QED 0.55
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(O)c3)c2n1
InChIKey: ZTSVWGOTWQCWTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 308.3, ALogP 1.82, HBA 8, HBD 2, PSA 115.88, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(C(=O)O)c3)c2n1
InChIKey: ZAHCXPSOPNDRKR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 336.31, ALogP 1.81, HBA 8, HBD 2, PSA 132.95, QED 0.58
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GYNIHHFDCVUJCX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccc(Cl)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: FPYOOPDUUPDBNP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GMTPFEPAXXLLCG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): O=C(O)c1cc(-c2ccccc2Cl)n[nH]1
InChIKey: YECLPKDINYXXNB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: KHJJAYIZQBZPRW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 271.1, ALogP 3.17, HBA 3, HBD 1, PSA 54.98, QED 0.85
Compound (SMILES): O=C(O)c1[nH]nc2c1COc1ccccc1-2
InChIKey: LCCZBCRICIYZCV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 216.2, ALogP 1.67, HBA 3, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BMUXKYSNQPRTNH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.15, ALogP 2.11, HBA 3, HBD 3, PSA 78.01, QED 0.81
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BGESTPVDRGBJFB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.17, ALogP 3.52, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: LLSBQWIWGVWUPP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.15, ALogP 3.09, HBA 2, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FLNCKYHQSXBERX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.88, ALogP 4.06, HBA 4, HBD 2, PSA 91.65, QED 0.81
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: PRMXHUVVMHMYJP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 5 mins
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.45, ALogP 3.57, HBA 4, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: DLJATNJKOYEGGD-UHFFFAOYSA-N
Target: Liver carboxylesterase B-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63010
Assay: Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 334.4, ALogP 2.79, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): NC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: OJEKDWVTJNQVRR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.33, ALogP 1.21, HBA 8, HBD 2, PSA 138.74, QED 0.57
Compound (SMILES): CC(C)NC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: GZOISEYFUNQIGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 377.41, ALogP 2.25, HBA 8, HBD 2, PSA 124.75, QED 0.55
Compound (SMILES): CC(C)N(C)C(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: AMKCCWCEGZXQCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.44, ALogP 2.59, HBA 8, HBD 1, PSA 115.96, QED 0.56
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccn3)c2n1
InChIKey: CYASBWJYIBROFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.29, ALogP 1.51, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccnc3)c2n1
InChIKey: QFWCQCHUXCNVBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 293.29, ALogP 1.51, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): CCc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: MPVLIBBHCAVTJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 335.37, ALogP 2.26, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): CC(C)c1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: OXXOYGRTPFHQAA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 349.4, ALogP 2.82, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(O)c3)c2n1
InChIKey: QTWZRFYFVZATOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 323.32, ALogP 1.4, HBA 9, HBD 3, PSA 141.9, QED 0.38
Compound (SMILES): CNc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: TZOOGRJBPCSUNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 321.34, ALogP 2.15, HBA 8, HBD 2, PSA 107.68, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: VLWKYZXFURDCFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 349.35, ALogP 2.07, HBA 8, HBD 2, PSA 124.75, QED 0.58
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: VXKCYOLSCMFIDJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 563.72, ALogP 3.12, HBA 6, HBD 4, PSA 151.6, QED 0.21
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: FKQDSIMOEGWTEY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 577.75, ALogP 3.51, HBA 6, HBD 4, PSA 151.6, QED 0.19
Compound (SMILES): CC(C)Oc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: FEFPMRFHQVSSQC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 591.78, ALogP 3.9, HBA 6, HBD 4, PSA 151.6, QED 0.19
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1OC
InChIKey: FDTIAXFNZOZOMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 593.75, ALogP 3.13, HBA 7, HBD 4, PSA 160.83, QED 0.19
Compound (SMILES): CCc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: QBIQHSJYZKKJPJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 561.75, ALogP 3.68, HBA 5, HBD 4, PSA 142.37, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: MUJKNTMSJZQYBJ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.2, ALogP 3.91, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1
InChIKey: SSJVHXCECCNRAR-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 339.23, ALogP 2.77, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): CCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1
InChIKey: RTVLLHCNTYJZTK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 353.25, ALogP 3.16, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCN(CCO)CC1
InChIKey: MDYLPCCNJAOPDI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 369.25, ALogP 2.13, HBA 4, HBD 2, PSA 72.46, QED 0.87
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCOCC1
InChIKey: VZTPMJQBHNOGHM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.18, ALogP 2.86, HBA 3, HBD 1, PSA 58.22, QED 0.92
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCCCCC1
InChIKey: CFIVKPWBLSPJTC-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.24, ALogP 4.4, HBA 2, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: OLWUZZLDMIIGAL-UHFFFAOYSA-N
Target: Liver carboxylesterase B-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63010
Assay: Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 306.35, ALogP 2, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: DGUDHQGBROOISV-UHFFFAOYSA-N
Target: Liver carboxylesterase B-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63010
Assay: Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver microsomes using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.29, ALogP 1.22, HBA 4, HBD 2, PSA 74.6, QED 0.54