lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)CC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)nn2)CC1
InChIKey: ZUNNOMIILKKVTF-KESTWPANSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 534.69, ALogP 4.53, HBA 10, HBD 1, PSA 118.79, QED 0.38
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CC5)CCS(=O)(=O)C6)nn4)nc32)CC1
InChIKey: NAYBZWXBFYYQSG-MXVIHJGJSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 546.7, ALogP 4.67, HBA 10, HBD 1, PSA 118.79, QED 0.39
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCC6(CCC(=O)N6)CC5)cn4)nc32)CC1
InChIKey: VCQXPLQAUTUUTC-MXVIHJGJSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 510.65, ALogP 5.12, HBA 8, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC2(CCC(=O)N2)CC1
InChIKey: GLVVTFVSJIVSIH-MXVIHJGJSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.67, ALogP 5.13, HBA 9, HBD 2, PSA 110.09, QED 0.36
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1
InChIKey: BBUVDDPUURMFOX-SAABIXHNSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.57, ALogP 3.75, HBA 8, HBD 2, PSA 109.06, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: UGKRKUQKVQDHJB-GVAUOCQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 628.82, ALogP 1.85, HBA 8, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: UBVAWNXBDTXGKH-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 715.9, ALogP 0.32, HBA 10, HBD 8, PSA 220.18, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: XSDPUQAWFMPLIY-NFGXINMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 714.91, ALogP -0.28, HBA 10, HBD 8, PSA 225.97, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)C2(Cc3ccccc3C2)NC1=O
InChIKey: SFSGPWBXHQUBIN-UXJRMCABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 877.05, ALogP -2.45, HBA 15, HBD 11, PSA 305.12, QED 0.11
Compound (SMILES): COc1ccccc1C(=O)NN
InChIKey: QMGXWNSSMGAHCA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 166.18, ALogP 0.3, HBA 3, HBD 2, PSA 64.35, QED 0.38
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: XJVKNGAPBLPEDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 323.38, ALogP 2.71, HBA 7, HBD 0, PSA 65.19, QED 0.74
Compound (SMILES): Clc1cccc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: WVWFHETTYDOROX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 22740 nM (pChEMBL 4.639999866485596)
Descriptors: MW 327.8, ALogP 3.35, HBA 6, HBD 0, PSA 55.96, QED 0.72
Compound (SMILES): Fc1cccc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: GVEGTVYNXVDZDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 311.35, ALogP 2.84, HBA 6, HBD 0, PSA 55.96, QED 0.73
Compound (SMILES): Cc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1
InChIKey: SOAOSIURSZUUTN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 26070 nM (pChEMBL 4.579999923706055)
Descriptors: MW 307.38, ALogP 3.01, HBA 6, HBD 0, PSA 55.96, QED 0.73
Compound (SMILES): c1ccc(-c2ccc(C3=Nn4c(nnc4-c4ccncc4)SC3)cc2)cc1
InChIKey: FOVULJIUJRINLS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 16110 nM (pChEMBL 4.789999961853027)
Descriptors: MW 369.45, ALogP 4.37, HBA 6, HBD 0, PSA 55.96, QED 0.54
Compound (SMILES): c1ccc2c(C3=Nn4c(nnc4-c4ccncc4)SC3)cccc2c1
InChIKey: LHNTVDTYZJJHSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 13660 nM (pChEMBL 4.869999885559082)
Descriptors: MW 343.42, ALogP 3.85, HBA 6, HBD 0, PSA 55.96, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: SCAVSOJMFSUENY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 28030 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.35, ALogP 2.61, HBA 8, HBD 0, PSA 99.1, QED 0.54
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3ccncc3)SC2)cc1Cl
InChIKey: WRSLCKBFJDCUQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 362.25, ALogP 4.01, HBA 6, HBD 0, PSA 55.96, QED 0.69
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nc12
InChIKey: NZWBYPUCGPIPHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.48, ALogP 0.75, HBA 9, HBD 1, PSA 109.14, QED 0.68
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
InChIKey: AJNJTKPSLGJBIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.44, ALogP 0.83, HBA 9, HBD 1, PSA 115.13, QED 0.7
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12
InChIKey: RMVSGWFTFSXFIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 388.46, ALogP 0.4, HBA 9, HBD 2, PSA 117.93, QED 0.66
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc12
InChIKey: XUFWIFGAZIFAOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 363.4, ALogP 0.08, HBA 9, HBD 3, PSA 134.92, QED 0.56
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCNCC4)cc3)nc12
InChIKey: CJUMHULYGOVTNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.48, ALogP 0.79, HBA 9, HBD 2, PSA 117.93, QED 0.66
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIKey: IOHYMAVRQPXNQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.44, ALogP 1.59, HBA 8, HBD 1, PSA 105.9, QED 0.74
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12
InChIKey: LIVSCLDRZBLHMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.47, ALogP 1.98, HBA 8, HBD 1, PSA 105.9, QED 0.73
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN)cc3)nc12
InChIKey: JRNRDDIKLSHPOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 362.42, ALogP 0.05, HBA 9, HBD 3, PSA 140.71, QED 0.56
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: AKDFFBCMTVZHDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 319.35, ALogP 0.46, HBA 8, HBD 2, PSA 128.68, QED 0.72
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NC(CO)C(C)C)cc3)nc12
InChIKey: PNAJPNITYVIHPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.48, ALogP 1.11, HBA 9, HBD 3, PSA 134.92, QED 0.53
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCCN4CCOCC4)cc3)nc12
InChIKey: ALGIYGCMWHXAJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.51, ALogP 0.42, HBA 10, HBD 2, PSA 127.16, QED 0.55
Compound (SMILES): Cc1nn(C)c2nnc(Nc3ccc(S(=O)(=O)NCC(O)CO)cc3)nc12
InChIKey: LSYQTVVSPRYETN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant Abl kinase (unknown origin) expressed in Sf9 cells using GGEAIYAAPFKK as substrate in presence of [gamma33P]ATP
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 393.43, ALogP -0.56, HBA 10, HBD 4, PSA 155.15, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: YUZQDEBWPUFQAF-RBFWQIJRSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 563.7, ALogP 3.9, HBA 6, HBD 3, PSA 122.83, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC(COCc1ccccc1)COCc1ccccc1
InChIKey: SODXRIYSSYNQGD-KSNOWIBYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 453.58, ALogP 4.13, HBA 5, HBD 1, PSA 73.86, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: GAOQGHGKECEBBK-VNRBZUKUSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 689.7
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OGQMVFMKRZZEEH-JVCXTPEFSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VMVVXXUNBWJIIZ-PTFKGFTKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 717.76
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: RSKYRPMOCHYBBE-JVCXTPEFSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 703.73
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: CFHYMTUYGRCJAV-PTFKGFTKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 717.76
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PKEANJOUYSERAO-XLKSJSKLSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 731.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QHQFEEVMNRBZGH-NOAHSHBBSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 834.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VMNWBKJOXQEROK-GAKADHCDSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 765.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: VIWWVEXEYFBYDR-DRCYZRPYSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 767.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc1ccccc1)NC(=O)c1cccc(-c2ccccc2)n1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: BBHXTNUZGBPZBK-UXQMSJBMSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 842.89
Compound (SMILES): CNC(=O)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: PJAVIPGUMNKCGD-HRVVITOKSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.37
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCCCCOCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: ODIWGDQSSAWSIL-GKWCIWIWSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 583.58
Compound (SMILES): CC(=O)N[C@@H](CC(=O)NCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: ORVAWBPOXQNNOV-SVBPBHIXSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 555.48
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: WQAVPPWWLLVGFK-VTNASVEKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of beta5 subunit of immunoproteasome (unknown origin) by active-site ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: YZNLHMBZCSQAFM-CNZDGBQKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.51, ALogP 5.96, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: ATBAISXGROGTAD-FXBOJIBUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 557.61, ALogP 5.67, HBA 4, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccccc1F)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: QXZNNMGLAOGXEY-CNZDGBQKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 507.61, ALogP 4.79, HBA 4, HBD 2, PSA 99.07, QED 0.56
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: WZOODNFCOKHZIG-FXBOJIBUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 524.06, ALogP 5.31, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: GSZHJOUNFRBTAV-FXBOJIBUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 557.61, ALogP 5.67, HBA 4, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccc(Cl)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: KICJOBJZTVOHCM-FXBOJIBUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 524.06, ALogP 5.31, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccc(Cl)c(Cl)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: OAAVVEVOBDEWHG-CNZDGBQKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.51, ALogP 5.96, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: WNUCRJQFTDHZRQ-FXBOJIBUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 573.61, ALogP 5.55, HBA 5, HBD 2, PSA 108.3, QED 0.43
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccc(F)cc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: GSZGSSWDONJGQU-FXBOJIBUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.61, ALogP 4.79, HBA 4, HBD 2, PSA 99.07, QED 0.56
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccccc1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: MMHFHXDUOBOVSW-CBHYQUCXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 489.62, ALogP 4.66, HBA 4, HBD 2, PSA 99.07, QED 0.59
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1ccccc1Cl)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: PFOBLSBUVNPPAN-CNZDGBQKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 524.06, ALogP 5.31, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: BNIWMFUACZLOPT-YQWIOWDRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 572.53, ALogP 6.52, HBA 4, HBD 2, PSA 99.07, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: BNIWMFUACZLOPT-BRXYURPTSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 572.53, ALogP 6.52, HBA 4, HBD 2, PSA 99.07, QED 0.39
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2CCc1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: NZNGFBVHAHIICH-SLEJYSNSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 572.53, ALogP 6, HBA 4, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): CC(CN1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: XKKGFXATXJLNRX-KFFHQAPZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 586.56, ALogP 6.57, HBA 4, HBD 2, PSA 99.07, QED 0.37
Compound (SMILES): CC(Cc1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: IYEJXDBLROXAKV-KFFHQAPZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 586.56, ALogP 6.39, HBA 4, HBD 2, PSA 99.07, QED 0.37
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: GTJXZSWECBRXED-YQWIOWDRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C(F)(F)F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: FLBKBGUJIVNPLN-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 571.64, ALogP 6.24, HBA 4, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(C3CC3)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DSJZCCXIYRELAE-RGRSNQPISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 543.71, ALogP 6.09, HBA 4, HBD 2, PSA 99.07, QED 0.42
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: IMOOIXYZIQOPFP-FDPMZEKSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 521.63, ALogP 5.36, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HUODNIWMUOVJRP-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.63, ALogP 5.36, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: XSFDICUHIRJKNV-YQWIOWDRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: LAYAAHDGXMINNI-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 538.09, ALogP 5.87, HBA 4, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): Cc1cccc(C2=N[C@]3(CC[C@@H](C(C)(C)C)CC3)N([C@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)C2=O)c1
InChIKey: ULGSZNGTYNJRLT-BPSCLZNTSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 517.67, ALogP 5.52, HBA 4, HBD 2, PSA 99.07, QED 0.5
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(Cl)c(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: BYSLNFQJIKFUDA-YQWIOWDRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 572.53, ALogP 6.52, HBA 4, HBD 2, PSA 99.07, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: MNZZTNNRXMEJSU-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 521.63, ALogP 5.36, HBA 4, HBD 2, PSA 99.07, QED 0.51
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: LYFGLCCTTARGAV-YMLOERMTSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.64, ALogP 5.22, HBA 4, HBD 2, PSA 99.07, QED 0.54
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(Cl)c2F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: OVQFWCPPWPQJRZ-QIUKKZFLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)ccc2F)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: OAFIHEAHPLKWCR-QIUKKZFLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 556.08, ALogP 6.01, HBA 4, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(OC(F)(F)F)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: UARURYJDNJXKCJ-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 587.64, ALogP 6.11, HBA 5, HBD 2, PSA 108.3, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: CRQFAPRJNPZKRA-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 571.64, ALogP 6.24, HBA 4, HBD 2, PSA 99.07, QED 0.41
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: DVDHHKSQHIFYBY-DZJGSNNOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 587.64, ALogP 6.11, HBA 5, HBD 2, PSA 108.3, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccccc2Cl)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: ZPEAKZQNWSSGFO-FDPMZEKSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 538.09, ALogP 5.87, HBA 4, HBD 2, PSA 99.07, QED 0.46
Compound (SMILES): C[C@H](c1ccc(C(=O)NCc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: PNKQRDZEXXNSKU-OQRJMNFJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 582.54, ALogP 5.76, HBA 6, HBD 2, PSA 116.23, QED 0.38
Compound (SMILES): C[C@H](c1ccc(C(=O)Nc2nnn[nH]2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: PFOUJNFXNRYXCU-FYOXXRTDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 568.51, ALogP 6.08, HBA 6, HBD 2, PSA 116.23, QED 0.39
Compound (SMILES): C[C@H](c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: XNOZTIIHBPWVBB-FLWSHOJRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.53, ALogP 5.49, HBA 5, HBD 3, PSA 119.3, QED 0.4
Compound (SMILES): C[C@H](c1ccc(C(=O)NC[C@H](O)C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: XNOZTIIHBPWVBB-CTGQGWNASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.53, ALogP 5.49, HBA 5, HBD 3, PSA 119.3, QED 0.4
Compound (SMILES): CC(C)(C)[C@H]1CC[C@]2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)C1CC1
InChIKey: LDKRBOJSAIJCMR-ZSADTWRWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 608.57, ALogP 6.15, HBA 6, HBD 2, PSA 116.23, QED 0.33
Compound (SMILES): CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: GUJUTYDTGYGUNR-OSOUPTDBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 596.56, ALogP 6.15, HBA 6, HBD 2, PSA 116.23, QED 0.34
Compound (SMILES): CCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: SGDOKPUSXQWQSV-XAPASHSMSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 610.59, ALogP 6.54, HBA 6, HBD 2, PSA 116.23, QED 0.3
Compound (SMILES): CCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: FZPPAVQOCMHNEY-CZWFEPJWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 624.62, ALogP 6.93, HBA 6, HBD 2, PSA 116.23, QED 0.27
Compound (SMILES): CCCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: HFXHLNFJXQIPEB-YVNJXZLRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 638.64, ALogP 7.32, HBA 6, HBD 2, PSA 116.23, QED 0.23
Compound (SMILES): CC(C)[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: WXHNDUQKMPKVNA-ZSADTWRWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 610.59, ALogP 6.4, HBA 6, HBD 2, PSA 116.23, QED 0.32
Compound (SMILES): CC(C)C[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: LEUFFUTXGPDLGG-CZWFEPJWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 624.62, ALogP 6.79, HBA 6, HBD 2, PSA 116.23, QED 0.29
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2
InChIKey: IAQIMCJCSHASIS-YVNJXZLRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-stimulated cAMP production preincubated for 30 mins followed by glucagon induction measured after 45 mins by LANCE assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 638.64, ALogP 7.18, HBA 6, HBD 2, PSA 116.23, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN(C)C)c2)n1
InChIKey: MHHOXOROYCKYPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.07, ALogP 4.32, HBA 9, HBD 2, PSA 95.09, QED 0.39
Compound (SMILES): CCN(CC)CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: NJQUPDARRLBPKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 568.12, ALogP 5.1, HBA 9, HBD 2, PSA 95.09, QED 0.31
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCC3)c2)n1
InChIKey: MGXZPQRGFPHJNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 566.11, ALogP 4.85, HBA 9, HBD 2, PSA 95.09, QED 0.36
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCCC3)c2)n1
InChIKey: SQVQPFVHUAQBBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 580.13, ALogP 5.24, HBA 9, HBD 2, PSA 95.09, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCOCC3)c2)n1
InChIKey: BBGCUUIMCGYMNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.11, ALogP 4.09, HBA 10, HBD 2, PSA 104.32, QED 0.36
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(C)CC3)c2)n1
InChIKey: ILYBFMOXMXGGJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 7442 nM (pChEMBL 5.130000114440918)
Descriptors: MW 595.15, ALogP 4, HBA 10, HBD 2, PSA 98.33, QED 0.36