lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCCc4ccccc43)c2s1
InChIKey: VFSCBASJPGZOGO-HOCLYGCPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.45, ALogP 3, HBA 5, HBD 4, PSA 85.35, QED 0.58
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCCc3ccccc3)c2s1
InChIKey: XPYKKHGTMREIEF-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.46, ALogP 2.94, HBA 5, HBD 4, PSA 85.35, QED 0.47
Compound (SMILES): C[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccc2ccccc2c1
InChIKey: MKYUDVKGSDGIOZ-XIKOKIGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 380.47, ALogP 3.83, HBA 5, HBD 4, PSA 85.35, QED 0.42
Compound (SMILES): C[C@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccc2ccccc2c1
InChIKey: MKYUDVKGSDGIOZ-SGTLLEGYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 380.47, ALogP 3.83, HBA 5, HBD 4, PSA 85.35, QED 0.42
Compound (SMILES): CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)O)cn1
InChIKey: RXCTZCYFGJAJCU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at RXRalpha (unknown origin) expressed in COS1 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 352.48, ALogP 5.29, HBA 3, HBD 1, PSA 53.43, QED 0.81
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: RFONTQSPUOYGCX-YJBOKZPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.49, ALogP 1.96, HBA 4, HBD 4, PSA 128.36, QED 0.42
Compound (SMILES): Cc1c(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)c2ccccc2n1C
InChIKey: OMLDOUTZZAOFDF-LPHOPBHVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.52, ALogP 1.97, HBA 5, HBD 3, PSA 117.5, QED 0.47
Compound (SMILES): CC(C)[C@H](CC(=O)NCCn1ccc2ccccc21)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: NOEOIMZSOIFNRS-IRXDYDNUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.46, ALogP 1.58, HBA 5, HBD 3, PSA 117.5, QED 0.49
Compound (SMILES): CC(C)[C@H](CC(=O)NCCn1cnc2ccccc21)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: FYCCIUJXABECOW-GJZGRUSLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.45, ALogP 0.97, HBA 6, HBD 3, PSA 130.39, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)ncn2CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: MDMJEFMEHWNFDO-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.48, ALogP 1.28, HBA 6, HBD 3, PSA 130.39, QED 0.47
Compound (SMILES): CCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIKey: FWJRVGZWNDOOFH-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cells assessed as inhibition of SEW2871-induced [35S]GTPgamma binding
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.38, ALogP 2.64, HBA 3, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): CCCCCCc1cccc(NC(=O)[C@@H](N)CCP(=O)(O)O)c1
InChIKey: FWJRVGZWNDOOFH-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity at human S1P1 receptor expressed in CHO cells assessed as inhibition of SEW2871-induced [35S]GTPgamma binding
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.38, ALogP 2.64, HBA 3, HBD 4, PSA 112.65, QED 0.39
Compound (SMILES): CC1=CC(C)=C2C=C3C=CC(CCC(=O)NCCCCCC(=O)NCCCCNC(=O)OCCCn4c(C(=O)CF)c(-c5ccc(C)cc5)c5c(N)ncnc54)=[N+]3[B-](F)(F)C12
InChIKey: DUYBUSXUFJRCHK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His6-tagged RSK2 C-terminal domian expressed in Escherichia coli after 30 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 842.77
Compound (SMILES): NCc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)cccc2N3)cc1
InChIKey: SFPCNWQWKOUNRT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.43, ALogP 2.05, HBA 5, HBD 3, PSA 96.74, QED 0.76
Compound (SMILES): CCN1c2cccc(F)c2C(N)=NC12CCN(C(=O)c1ccc(C#N)cc1)CC2
InChIKey: JKBCHMNUOBCRCN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 2.88, HBA 5, HBD 1, PSA 85.72, QED 0.85
Compound (SMILES): Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1
InChIKey: QINCZVSBLITNRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 280.33, ALogP 1.82, HBA 4, HBD 2, PSA 91.8, QED 0.89
Compound (SMILES): CCOC(=O)N1CCC(Nc2cc(Cl)ccn2)CC1
InChIKey: YQEYLCGMINXDBN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.76, ALogP 2.77, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CN(C)S(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: CRBVLNZIEMEQKL-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 562.02, ALogP 2.56, HBA 6, HBD 2, PSA 120.82, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: RBNCIMLJUIXWSM-SFTDATJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 561.04, ALogP 3.49, HBA 6, HBD 2, PSA 117.58, QED 0.46
Compound (SMILES): CCOC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: KMCNDTRFTSNMIS-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 526.95, ALogP 3.91, HBA 6, HBD 2, PSA 109.74, QED 0.51
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: NCYNUGBKDQITPZ-FCQUAONHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.49, ALogP 5.16, HBA 3, HBD 1, PSA 54.37, QED 0.62
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: JJAOLPDGJSXSNW-IZHYLOQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by EIA
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 406.55, ALogP 5.95, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNC3CCCCCC3)c2s1
InChIKey: UAGOKWFSTFXQKW-ZDUSSCGKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.43, ALogP 2.64, HBA 5, HBD 4, PSA 85.35, QED 0.65
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-BPQIPLTHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1
InChIKey: QTWVYUJFBIVOHT-SZMVWBNQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 400.5, ALogP 3.06, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-XPKDYRNWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCC[C@H]3C3CCCC3)c2s1
InChIKey: LMKMYJGZBLESNG-BJJXKVORSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 362.5, ALogP 3.28, HBA 5, HBD 4, PSA 85.35, QED 0.66
Compound (SMILES): Cc1cc2ncn(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)c2cc1C
InChIKey: YSZOECXLIFTNLN-IRXDYDNUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 430.51, ALogP 1.59, HBA 6, HBD 3, PSA 130.39, QED 0.46
Compound (SMILES): Cc1nc2ccccc2n1CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: MJSGCNFYDWNMSU-HOTGVXAUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.48, ALogP 1.28, HBA 6, HBD 3, PSA 130.39, QED 0.47
Compound (SMILES): CC(C)[C@H](CC(=O)NCCn1c(-c2cccnc2)nc2ccccc21)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: VREGTSHBUZCWED-OALUTQOASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 479.54, ALogP 2.04, HBA 7, HBD 3, PSA 143.28, QED 0.34
Compound (SMILES): Cc1cc2nc(C)n(CCNC(=O)C[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C)c2cc1C
InChIKey: BNIWJQPFFORGLN-ROUUACIJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 9.18 nM (pChEMBL 8.039999961853027)
Descriptors: MW 444.53, ALogP 1.9, HBA 6, HBD 3, PSA 130.39, QED 0.45
Compound (SMILES): COc1ccc(C(=O)ONC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: MWMGBOYXKWUFNQ-QHCPKHFHSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1T3
Assay: Binding affinity to cathepsin Z in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505.53, ALogP 2.54, HBA 7, HBD 3, PSA 132.06, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: JGWHILNNHLDARR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 290.33, ALogP 3.5, HBA 4, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: FNFJNUTXQRGXER-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 346.43, ALogP 4.8, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIKey: DNRUIQGATOOIFC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 369.22, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C[C@H]1CN=C(N)c2sccc2O1
InChIKey: TUOXPJFCQDMQOX-YFKPBYRVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 182.25, ALogP 1.23, HBA 4, HBD 1, PSA 47.61, QED 0.66
Compound (SMILES): CCC[C@@H]1COc2ccsc2C(N)=N1
InChIKey: JIIBOYBTIWHZFJ-SSDOTTSWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 210.3, ALogP 2.01, HBA 4, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@H](COc2ccc3c(c2)CCNC3)COc2ccsc21
InChIKey: KNTMGBDWWPDXKH-CYBMUJFWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.43, ALogP 1.94, HBA 6, HBD 2, PSA 68.87, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)N2CCCC2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: YXYLXSZMPMFFLH-VXKWHMMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 552.01, ALogP 3.97, HBA 5, HBD 2, PSA 103.75, QED 0.5
Compound (SMILES): CCCOC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: XOODLPVVNFYOQH-SFTDATJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 540.98, ALogP 4.3, HBA 6, HBD 2, PSA 109.74, QED 0.46
Compound (SMILES): CCCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: DMOLKOQHXMCVGA-SFTDATJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 561.04, ALogP 3.5, HBA 6, HBD 2, PSA 117.58, QED 0.44
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DCTJYWHQVPYTJL-VHXPQNKSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by EIA
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 392.52, ALogP 5.47, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: MCTCSZBTSDOEPC-QPLCGJKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by EIA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.57, ALogP 6.25, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(OCCF)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: UAWFERYGESEGBH-RQZHXJHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by EIA
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.59, ALogP 6.59, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): CCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DZYODCFQFVLDCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by EIA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.49, ALogP 5.46, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QQERLQWDENETQT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.55, ALogP 6.24, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@@H]3CCCC[C@H]3OCc3ccccc3)c2s1
InChIKey: CMYADWKCMMXCFY-NZSAHSFTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.53, ALogP 3.45, HBA 6, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCCC[C@@H]3OCc3ccccc3)c2s1
InChIKey: CMYADWKCMMXCFY-WDSOQIARSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 414.53, ALogP 3.45, HBA 6, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)[C@@H](NC[C@H](O)c1ccc(O)c3[nH]c(=O)sc13)C2
InChIKey: QAECXSGXRBCERJ-IJNCGLNKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.5, ALogP 3.13, HBA 5, HBD 4, PSA 85.35, QED 0.67
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC[C@H](O)c1ccc(O)c3[nH]c(=O)sc13)C2
InChIKey: QAECXSGXRBCERJ-FSTCNJTKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.5, ALogP 3.13, HBA 5, HBD 4, PSA 85.35, QED 0.67
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNC3CCCC3C3CCCCC3)c2s1
InChIKey: HYNOMSZTPOUFRQ-PGEKIEPBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 376.52, ALogP 3.67, HBA 5, HBD 4, PSA 85.35, QED 0.64
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1ccnc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: FEADORLLBOLZFS-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 413.47, ALogP 1.71, HBA 5, HBD 3, PSA 125.46, QED 0.48
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cc(N(C)C)nc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: RGPCAYSTONLHJL-HKUYNNGSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 456.54, ALogP 1.78, HBA 6, HBD 3, PSA 128.7, QED 0.42
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cccc2ncccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: LOKHFJDMBXIUBG-WMZOPIPTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 413.47, ALogP 1.71, HBA 5, HBD 3, PSA 125.46, QED 0.48
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cccc2nc(OCCN(C)C)ccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: KXTWXADZJSEYAB-FPOVZHCZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 500.6, ALogP 1.65, HBA 7, HBD 3, PSA 137.93, QED 0.31
Compound (SMILES): Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ZDNOFEXGJCMHBV-QFIPXVFZSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00786
Assay: Binding affinity to cathepsin H in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.55, ALogP 3.49, HBA 6, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C
InChIKey: JEVSEWLAYFRUAI-NSOVKSMOSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1T3
Assay: Binding affinity to cathepsin Z in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 573.65, ALogP 2.33, HBA 7, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c1c(C)cccc1C
InChIKey: CBTUHYUJRKOQPI-DTXPUJKBSA-N
Target: Cathepsin Z (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1T3
Assay: Binding affinity to cathepsin Z in crude rat liver homogenates using [125I]DCG-04 based competition protein labeling by SDS-PAGE method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 672.78, ALogP 1.96, HBA 8, HBD 7, PSA 212.8, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: YIBHNWMURVCPKH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 366.42, ALogP 5.16, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)C)cc3)c2c1
InChIKey: BYQMDIJRGOGGRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 332.41, ALogP 4.62, HBA 4, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4ccccc4c3)c2c1
InChIKey: FHVUDXWQGAWJQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3cccc4ccccc34)c2c1
InChIKey: KQICINWXQDDNKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 340.39, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCc3cccc4ccccc34)c2c1
InChIKey: OPNZCZSYINPPOH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 354.41, ALogP 4.52, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CC2CC2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: VQWDOJFHEGVRDZ-VXKWHMMOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 508.98, ALogP 4.17, HBA 5, HBD 2, PSA 83.44, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CCF)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ZPDSAWYSHUBVEN-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 500.93, ALogP 3.72, HBA 5, HBD 2, PSA 83.44, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(Cc2ccncc2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: OOXBKWWZPJXELZ-ZEQRLZLVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 546, ALogP 4.35, HBA 6, HBD 2, PSA 96.33, QED 0.36
Compound (SMILES): COCCN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: XHRMHMSJMTYMOL-SFTDATJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.97, ALogP 3.4, HBA 6, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCF)=C(c2ccccc2)c2ccccc2)cc1
InChIKey: SSBQMMDAHOFKNL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.48, ALogP 5.41, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNC3CCCCC3C3CCCCC3)c2s1
InChIKey: XEDUTQMPNJLZKT-PVARCSIZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 390.55, ALogP 4.06, HBA 5, HBD 4, PSA 85.35, QED 0.62
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNC3CCN(CCN4CCCCCC4)CC3)c2s1
InChIKey: IOLKJYXGPMBTTR-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 434.61, ALogP 2.26, HBA 7, HBD 4, PSA 91.83, QED 0.53
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3ccccc3)c2s1
InChIKey: VKYOCXZBBBZGFZ-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 346.41, ALogP 2, HBA 6, HBD 4, PSA 94.58, QED 0.49
Compound (SMILES): CN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)c1ccccc1
InChIKey: FFXDJXODGVHMNL-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 373.48, ALogP 2.44, HBA 6, HBD 4, PSA 88.59, QED 0.46
Compound (SMILES): O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: SUXKIELLNMHZFG-ICSRJNTNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 455.58, ALogP 2.98, HBA 6, HBD 5, PSA 114.45, QED 0.36
Compound (SMILES): CC(C)[C@H](CC(=O)NCCc1cncc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: MBDJAEAEBLABLR-HKUYNNGSSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.47, ALogP 1.71, HBA 5, HBD 3, PSA 125.46, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIKey: QEZUBDRQWSEEDR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src in by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 318.38, ALogP 3.41, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1
InChIKey: MMMUOKVULHGIGH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src S345C mutant by radioactive phosphotransfer assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 348.45, ALogP 5.02, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)[C@H]1CN(Cc2cccs2)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: ADEJRCDYIZQEHV-GOTSBHOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 551.04, ALogP 5.02, HBA 6, HBD 2, PSA 83.44, QED 0.34
Compound (SMILES): N#CCN1C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: ZUVHCCJTKFGFNF-PMACEKPBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.93, ALogP 3.28, HBA 6, HBD 2, PSA 107.23, QED 0.51
Compound (SMILES): CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: DRIMKHAQRFSRMF-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.97, ALogP 2.11, HBA 7, HBD 2, PSA 130.47, QED 0.5
Compound (SMILES): CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PKCJWAYWEDTWNN-ROUUACIJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 548, ALogP 2.5, HBA 7, HBD 2, PSA 130.47, QED 0.47
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSc3ccc(Cl)cc3)c2s1
InChIKey: BZWPLBUXCWTALE-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 396.92, ALogP 3.36, HBA 6, HBD 4, PSA 85.35, QED 0.36
Compound (SMILES): CCCCN(CCCC)CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: FKHHNYBABVOFCO-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human beta-1 adrenoceptor
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 381.54, ALogP 2.82, HBA 6, HBD 4, PSA 88.59, QED 0.42
Compound (SMILES): CO[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1O
InChIKey: MKYLOMHWHWEFCT-AJNGGQMLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 1.4, HBA 5, HBD 1, PSA 51.16, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: HWPYUPWTOCBEEU-NXVHGZMRSA-N
Target: G-protein coupled receptor Mth (SINGLE PROTEIN), Drosophila melanogaster
UniProt: O97148
Assay: Binding affinity to Drosophila melanogaster Mth ectodomain
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 3338.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: FXAWKMWGHXDCRB-SQXKEDFGSA-N
Target: G-protein coupled receptor Mth (SINGLE PROTEIN), Drosophila melanogaster
UniProt: O97148
Assay: Binding affinity to Drosophila melanogaster Mth ectodomain
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 3146.69
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity to rabbit factor 10a
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 519.91, ALogP 3.42, HBA 6, HBD 2, PSA 96.33, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CNC[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: FTQZLCSFOJPPMA-HOTGVXAUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.88, ALogP 2.44, HBA 6, HBD 3, PSA 105.12, QED 0.55
Compound (SMILES): CC(C)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: IIBIFVJQAPYTPR-OALUTQOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 497.96, ALogP 3.56, HBA 6, HBD 2, PSA 96.33, QED 0.54
Compound (SMILES): COC(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1
InChIKey: PDKKUZJALFQAFX-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity to rabbit factor 10a
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 513.91, ALogP 2.92, HBA 7, HBD 2, PSA 122.63, QED 0.54
Compound (SMILES): Nc1nc2cc(Cl)ccc2n1CCCO
InChIKey: NSMVCZCLMLZSOB-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 mins by malachite green dye based pyrophosphatase coupled colorimetric assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.68, ALogP 1.65, HBA 4, HBD 2, PSA 64.07, QED 0.84
Compound (SMILES): O=C1c2ccccc2C(=O)C1(O)O
InChIKey: FEMOMIGRRWSMCU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 178.14, ALogP -0.25, HBA 4, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CN1CCN(CC(=O)N/N=C/c2ccccc2O)CC1
InChIKey: JPBCJCBFGXBBQY-XNTDXEJSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.34, ALogP 0.09, HBA 5, HBD 2, PSA 68.17, QED 0.6
Compound (SMILES): C/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: USXHSONNNDIRCZ-APQPDGGLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.37, ALogP 0.93, HBA 4, HBD 1, PSA 47.94, QED 0.64
Compound (SMILES): NNC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: HPORNZWVEBQIOT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.33, ALogP -0.21, HBA 4, HBD 2, PSA 61.6, QED 0.44
Compound (SMILES): CCOC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: CGEGJBMEYWWPNX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 262.35, ALogP 1.37, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCOC(=O)CN1CCNCC1
InChIKey: MTFCXMJOGMHYAE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of N-terminal His6-tagged recombinant procaspase-3 expressed in Escherichia coli assessed as hydrolysis of acetyl-DEVD-p-nitroanilide after 2 hrs by SDS-PAGE
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 172.23, ALogP -0.55, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)[C@H]1CN(CC(F)(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: IEKILHBGPALSCL-IRXDYDNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 537.9, ALogP 3.71, HBA 6, HBD 2, PSA 96.33, QED 0.47
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccccc1)C2)C(=O)O)c1cccs1
InChIKey: DIRSGZLYFCLEDL-SFHVURJKSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 546.43, ALogP 3.87, HBA 5, HBD 3, PSA 115.81, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N2CCc3c(cc(Cl)c(C(=O)N[C@@H](CNC(=O)c4cccs4)C(=O)O)c3Cl)C2)cc1
InChIKey: UHTHCCFWRKLUOC-IBGZPJMESA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 560.46, ALogP 4.17, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): COc1cc(-c2cc3cc(C)cc(Br)c3oc2=O)cc(OC)c1OC
InChIKey: VWKQTQVNQOYLAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB expressed in BTI insect cells
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 405.24, ALogP 4.56, HBA 5, HBD 0, PSA 57.9, QED 0.6
Compound (SMILES): CN[C@H]1CC[C@H](N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIKey: VFSUUTYAEQOIMW-YHBQERECSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Agonist activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.07, ALogP 6.79, HBA 4, HBD 1, PSA 45.23, QED 0.32
Compound (SMILES): c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
InChIKey: FYBHCRQFSFYWPY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of BODIPY-cyclopamine binding to Smo expressed in HEK293T cells after 1 hr by fluorescence microscopy
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 520.64, ALogP 6.86, HBA 8, HBD 1, PSA 77.33, QED 0.26
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cccc(Cl)c1)C2)C(=O)O)c1cccs1
InChIKey: PBWGNAKIFNSLLR-SFHVURJKSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 580.88, ALogP 4.52, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2)C(=O)O)c1cccs1
InChIKey: OSHCCAHIHYVBQE-SFHVURJKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 580.88, ALogP 4.52, HBA 5, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): CC(C)N(c1ccccc1N1CCN(C)CC1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZIDUFCMUGIDNLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 4638 nM (pChEMBL 5.329999923706055)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: BVVFOLSZMQVDKV-KXQIQQEYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human T47D-KBLuc cells assessed as inhibition of E2-induced transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.82, ALogP 7.99, HBA 3, HBD 2, PSA 60.77, QED 0.24
Compound (SMILES): O=C(O)/C=C/c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIKey: IBSQBBOGPJGCFE-PJQLUOCWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha E353A mutant expressed in HEK293T cells co-expressing ERE assessed as inhibition of ES8-induced transactivation by luciferase reporter gene assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 527.64, ALogP 6.47, HBA 6, HBD 2, PSA 87.07, QED 0.19
Compound (SMILES): COc1ccc(CS[C@@H]2C/C(=N/OCc3ccccc3)C[C@H]3Oc4c(Br)c(OCC5CC5)cc5c4[C@]32C[C@@H](CO)NC5)cc1
InChIKey: WOAYDXMBHOUEQZ-GJEPMKPZSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of GEF-independent nucleotide exchange activity of prenylated Cdc42 after 3 mins in presence of 4 mM Mg2+ chelator EDTA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 679.68, ALogP 6.77, HBA 8, HBD 2, PSA 81.54, QED 0.22
Compound (SMILES): CO/N=C1\C[C@H]2Oc3c(Br)c(OCC4CC4)cc4c3[C@@]2(C[C@@H](CO)NC4)[C@H](SCc2ccc(OC)cc2)C1
InChIKey: IKGMLEFAZJXZJE-YTQGRRGHSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of GEF-independent nucleotide exchange activity of prenylated Cdc42 after 3 mins in presence of 4 mM Mg2+ chelator EDTA
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 603.58, ALogP 5.2, HBA 8, HBD 2, PSA 81.54, QED 0.38
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIKey: WRGQSWVCFNIUNZ-KTKRTIGZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonist activity at LPA3 receptor (unknown origin) expressed in rat RH7777 cells assessed as increase in intracellular calcium level measured every 3.42 secs for 70 secs by Fura-2-AM dye based fluorescence assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 436.53, ALogP 5.04, HBA 5, HBD 3, PSA 113.29, QED 0.11
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(SC(F)(F)F)cc2[n+]1[O-]
InChIKey: IRJROIRFULTGIX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.28, ALogP 2.15, HBA 6, HBD 1, PSA 113.17, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: WDRMVIMVHHWVBI-STCSGHEYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 3298.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NCMYSNHQMSECKE-ASTVZXSESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3482.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: BMUUMUOUEGZDDJ-HMYWJLJYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 3524.84
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YZVPROCSJIMVSM-HMYWJLJYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 3525.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GXENINBGBQDWTM-GXBQSFKZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 3532.87