lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O
InChIKey: YYOMBBORDNIGID-XKLQQUQISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 25-29
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 868.94, ALogP -2.23, HBA 11, HBD 11, PSA 341.62, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: WCNGAVKBHXZVJO-DGPYOIOTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 755.92, ALogP 1.94, HBA 7, HBD 5, PSA 192.7, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: DYASWPQNHOGBMN-KOMPESINSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 769.95, ALogP 2.29, HBA 7, HBD 4, PSA 183.91, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZLRDKDRWIIKBLP-DKGGYHEFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 2463.94
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZPOKPCQDWRYIFR-IPUWZQHISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 2463.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VKVZGLSPFOQZJD-DYMQIHJTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 2477.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZMJWLZSSDDQJDP-BDPFHAEJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in porcine cardiac ventricular membrane for Endothelin A receptor
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 2477.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIKey: ZZHSDDNNVHINCL-WWKFKREISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 2.301 nM (pChEMBL 8.640000343322754)
Descriptors: MW 821.98, ALogP 2.19, HBA 10, HBD 6, PSA 222.15, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XCAAQMRCLAUNPI-ZTXUHWGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 752.91, ALogP 1.55, HBA 10, HBD 6, PSA 218.49, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PZWFOYVNIWDJGA-WGDHFLKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 7998.34 nM (pChEMBL 5.099999904632568)
Descriptors: MW 730.86, ALogP -3.16, HBA 11, HBD 11, PSA 335.46, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: VIFRNMGMIPTJQJ-OFUUFJSKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.57, ALogP 4.78, HBA 3, HBD 4, PSA 103.09, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: MIJCHWHMTSWDNO-LLBVYWAGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 434.54, ALogP 3.31, HBA 3, HBD 4, PSA 103.09, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: YYIPDPNKLCJYIH-JLDZCNIISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.51, ALogP 4.65, HBA 3, HBD 4, PSA 103.09, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: WCOMDIVUMMKSKH-OGWOLHLISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.5, ALogP 2.52, HBA 3, HBD 4, PSA 103.09, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FFPHAWVFZQFOJA-OFUUFJSKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): CC[C@@H](C)[C@H](/N=C(\S)Nc1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: ZDJKOPMEVPPKBM-OFUUFJSKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 486.64, ALogP 5.36, HBA 3, HBD 4, PSA 86.35, QED 0.11
Compound (SMILES): CC[C@@H](C)[C@H](/N=C(\S)NCc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: GJLXFFKSGIYTBC-LLBVYWAGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 450.61, ALogP 3.88, HBA 3, HBD 4, PSA 86.35, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: XALMMLXCBLXHHZ-PERKRYKHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 405.5, ALogP 3.24, HBA 3, HBD 3, PSA 91.06, QED 0.48
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: BUOGXVARMRYPBH-LLBVYWAGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 434.54, ALogP 3.94, HBA 3, HBD 4, PSA 103.09, QED 0.38
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: BUXZFLJETAQWPU-LLBVYWAGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.52, ALogP 3.74, HBA 4, HBD 3, PSA 100.29, QED 0.42
Compound (SMILES): CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FGQCYIJCJZGOCQ-BOCKYXSRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 455.58, ALogP 3.1, HBA 4, HBD 3, PSA 108.13, QED 0.41
Compound (SMILES): CC[C@@H](C)[C@H](/N=C(\S)Nc1ccccc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: ZBTGGZNSFPJDHD-PERKRYKHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 436.58, ALogP 4.21, HBA 3, HBD 4, PSA 86.35, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: YKYTUXGHFZQFLY-OGWOLHLISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 401.51, ALogP 3.33, HBA 4, HBD 3, PSA 100.29, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
InChIKey: RDXYTQQTSOOHAV-NKOXIRJJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity for Cholecystokinin type A receptor using [125I]BH-CCK-8 in rat pancreatic tissue
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 977.11, ALogP 1.31, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FQFPEBKHQBECAZ-WTSFKKHRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
InChIKey: SSNSFSIUYVVQGZ-RPLNLGJPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity for Cholecystokinin type A receptor using [125I]BH-CCK-8 in rat pancreatic tissue
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 991.13, ALogP 1.8, HBA 11, HBD 8, PSA 316.8, QED 0.04
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IVKKQHGJRRFSLY-WDVQDIHXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 614.7, ALogP -0.29, HBA 7, HBD 8, PSA 218.82, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HLEWFTJDBGBVDV-JTQGEXQXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: KHRTUHCOJNQEQG-CFDNVXEASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 624.74, ALogP 1.22, HBA 6, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)NCc1cccc(C(=O)O)c1
InChIKey: SJWBFIBKCWCVKR-XEQFBJMUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 647.81, ALogP 2.01, HBA 7, HBD 7, PSA 203.03, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(C(=O)O)c1
InChIKey: PQMAXDFJWOIZOF-UKVQPTFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 757.95, ALogP 2.5, HBA 9, HBD 8, PSA 223.26, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(C(=O)O)c1
InChIKey: VNMVAZJIAINVLF-HYORAKBMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 741.95, ALogP 2.8, HBA 8, HBD 7, PSA 203.03, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(C(=O)O)c1
InChIKey: OYUWAAXUJRTVGW-DFNYOQGASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 697.83, ALogP 1.77, HBA 8, HBD 8, PSA 223.26, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(C(=O)O)c1
InChIKey: CATIEPZEBILMSY-IQWPEFMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 681.83, ALogP 2.07, HBA 7, HBD 7, PSA 203.03, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(C(=O)O)c1
InChIKey: SXKLGECHTFDSFW-XEQFBJMUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 647.81, ALogP 1.87, HBA 7, HBD 7, PSA 203.03, QED 0.12
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HUVYKKOYPGAOFX-SKWYYYBZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 586.65, ALogP -0.93, HBA 7, HBD 8, PSA 218.82, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)NCc1cccc(C(=O)O)c1
InChIKey: SELGEKSPGNJMGE-YFVDCHTDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 693.91, ALogP 2.36, HBA 8, HBD 7, PSA 203.03, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCCO1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: IRZBKMHNGOEVFB-PRNPKKLGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 703.88, ALogP 2.03, HBA 8, HBD 7, PSA 212.26, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)C(=O)NCc1cccc(C(=O)O)c1
InChIKey: YZBDIFXFTYWUEW-XMMDVVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 707.93, ALogP 2.75, HBA 8, HBD 7, PSA 203.03, QED 0.09
Compound (SMILES): CC[C@@H](C)[C@@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: ACDPDEUYTFMJKV-NGFMZXAOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 > 91000 nM (pChEMBL 4.040999889373779)
Descriptors: MW 633.79, ALogP 1.48, HBA 7, HBD 7, PSA 203.03, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: ACDPDEUYTFMJKV-LYCWUKGISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 633.79, ALogP 1.48, HBA 7, HBD 7, PSA 203.03, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: STTQILIQWKCCOS-MHIFUCQXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 995.21, ALogP 0.04, HBA 13, HBD 12, PSA 361.85, QED 0.04
Compound (SMILES): COC(=O)[C@@H](NP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)C1C=Nc2ccccc21
InChIKey: YVQVSOLFXPEAIO-XFHMGYTKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 512.39, ALogP 0.07, HBA 10, HBD 4, PSA 181.54, QED 0.28
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DXQWXYPROWODLY-CVAXMTBMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 653.86, ALogP 4.49, HBA 6, HBD 6, PSA 165.06, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NC[C@@H](C)O)[C@H](C)CC
InChIKey: WSOXTVRJXIBZOX-ZDNXQIFVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 558.76, ALogP 2.24, HBA 7, HBD 6, PSA 166.09, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GIGGAHIMLGCUKK-ABYSVDKJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 653.9, ALogP 6.03, HBA 6, HBD 5, PSA 136.99, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
InChIKey: WAXSLZVOSFYPSX-RGUWEGDNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 613.84, ALogP 5.11, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
InChIKey: VNOUXPJNOOPPJR-RGUWEGDNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 613.84, ALogP 5.11, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@H](C)CC
InChIKey: FTHJSTXANKAZRW-BMRDAKNSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 569.78, ALogP 4.23, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)O)[C@H](C)CC
InChIKey: MQUMPAUFGWDMOG-PQEAIBHGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.72, ALogP 3.5, HBA 6, HBD 6, PSA 169.85, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC
InChIKey: AZMVGFZDGMMMJI-YKMUQIPPSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 774.91, ALogP 2.21, HBA 9, HBD 9, PSA 265.35, QED 0.09
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NC(C)C)[C@H](C)CC
InChIKey: GVUVNPKKNZINKS-CEZNVEGPSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 542.76, ALogP 3.26, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCC(C)C)[C@H](C)CC
InChIKey: RLSZPUIXDYGDNR-PEADLTECSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.82, ALogP 3.9, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)CC(=O)N[C@H](C(=O)O)C(C)C)[C@H](C)CC
InChIKey: SGLHSUCMCBCMGE-TUIVHCQHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 673.85, ALogP 3.64, HBA 7, HBD 7, PSA 198.95, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN1CCOCC1
InChIKey: YSIBIWDZONWTAW-IRSSOGQRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 653.91, ALogP 3.11, HBA 8, HBD 5, PSA 158.33, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCCCCCO)[C@H](C)CC
InChIKey: CXGCHEZFTWDLBA-IJOAEDOZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 600.84, ALogP 3.41, HBA 7, HBD 6, PSA 166.09, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N(C)CC(C)C)[C@H](C)CC
InChIKey: PXEPJAOGMFSTFB-PEADLTECSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 570.82, ALogP 3.85, HBA 6, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cnc(C)nc1N)[C@@H](C)CC
InChIKey: KFDDSLXXEXBNTO-NLVSJJSZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 744.91, ALogP 5.11, HBA 9, HBD 6, PSA 205.86, QED 0.09
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccoc1
InChIKey: VRXUZNFYFJFFPS-HBNTYKKESA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.26, ALogP -0.56, HBA 7, HBD 3, PSA 117.69, QED 0.7
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cccs1
InChIKey: PCDQBRGMSMVLDZ-IQJOONFLSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.33, ALogP -0.09, HBA 7, HBD 3, PSA 104.55, QED 0.73
Compound (SMILES): Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1
InChIKey: VKQMRHFTBNLVND-HOSYDEDBSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.36, ALogP 0.21, HBA 7, HBD 3, PSA 104.55, QED 0.75
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccno1
InChIKey: KPQSIUAPOSYYJU-FXBDTBDDSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 295.25, ALogP -1.17, HBA 8, HBD 3, PSA 130.58, QED 0.65
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccsc1
InChIKey: PUZHIJNFHYHTSN-HBNTYKKESA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Binding affinity towards HSV-1 thymidine kinase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.33, ALogP -0.09, HBA 7, HBD 3, PSA 104.55, QED 0.73
Compound (SMILES): NC(=O)OCC(O)C(O)C(N)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2cc(C(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: JPFWJDMDPLEUBD-KMOPCTDWSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibition constant (KI) for the mmf chitin synthetase assay performed at constant inhibitor and varying substrate concentrations
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 521.39, ALogP -6.43, HBA 14, HBD 10, PSA 327.05, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)ccc2[C@@H](Cc2ccc(O)cc2)C1=O
InChIKey: HDBJENHVXLDKJI-SZOGRDGFSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1035.17
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CGHNSTTXFDTLPU-KXPJEIABSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1262.58
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)cc1
InChIKey: DZZGWIOPCRAELG-ZSLSYWIWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 897, ALogP 0.23, HBA 11, HBD 11, PSA 322, QED 0.08
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-HZVVOHTCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-KIGKRTBVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: FFHBVWCUKLBZIM-ISNUVAIJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 839.9, ALogP -0.27, HBA 10, HBD 11, PSA 330.97, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DHRNHNAPGPSYGB-JAMUSYCNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 848.01, ALogP 2.58, HBA 8, HBD 9, PSA 264.99, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HIMUEQQIDWTVOU-CXDMSSIXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) of rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 836.99, ALogP 0.7, HBA 9, HBD 10, PSA 299.46, QED 0.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CS)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(c1ccccc1)c1ccccc1)[C@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: NAFMHFOWWVFCTM-ASNPHEACSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1418.68
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C(Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: PHIRPPUXDJZLOF-PPQGIQJESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory concentration against Protein-tyrosine phosphatase 1B hydrolysis of p-nitrophenol phosphate
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 708.73, ALogP -2.59, HBA 10, HBD 10, PSA 345.02, QED 0.03
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: JDTSWTCDRKKTPI-LAYNIGNVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human somatostatin receptor type 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1639.89
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2cnccn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BUGNDGJWDYBQHT-HQENSKJBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human somatostatin receptor type 2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1639.89
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-IKUHZTFSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human somatostatin receptor type 2
Measurement: Ki > 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 1637.91
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DWTUVBZITHQYDR-FDBSQBIVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human somatostatin receptor type 2
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1560.83
Compound (SMILES): CC[C@@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2cccc(NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)c2N[C@@H](Cc2ccc(O)cc2)C1=O
InChIKey: IIDXHYWHUIOPIA-FDVGCMLVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1149.32
Compound (SMILES): CC[C@@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2cccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)c2N[C@@H](Cc2ccc(O)cc2)C1=O
InChIKey: KTUBTCMWLDTEHO-AVXDUAIISA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from angiotensin II receptor type 2 in pig uterus myometrium
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1050.19
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: PBGRXJRISCBKBH-LBCVQTNTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human somatostatin receptor type 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1639.89
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)C(NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KHORWUNRHNBQGJ-UJSWWFPZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 920.21, ALogP 4.89, HBA 8, HBD 8, PSA 268.98, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O
InChIKey: PDOKKPBDJDURMG-NYPWZDIZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1014.27
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)NC(CCc1ccccc1)C(N)=O
InChIKey: CHLYJSJXHPLCOG-TWKCMCQGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 922.18, ALogP 3.62, HBA 9, HBD 9, PSA 289.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@H](Cc1ccc(C#N)cc1)C(N)=O
InChIKey: LVPSNDBKQHUIDK-XHZVOBEKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 933.16, ALogP 3.1, HBA 10, HBD 9, PSA 313, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@H](Cc1ccc(Br)cc1)C(N)=O
InChIKey: RZYXVNGNYJHJMB-JAUAKEKASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 987.05, ALogP 3.99, HBA 9, HBD 9, PSA 289.21, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N1Cc2[nH]c3ccccc3c2CC1C(N)=O
InChIKey: JGQOUODGZSTPSR-PXFXGMAFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 959.2, ALogP 3.94, HBA 9, HBD 9, PSA 296.21, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O
InChIKey: KNGDIDPKBAUCEE-XNFGCNHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 923.17, ALogP 2.81, HBA 10, HBD 10, PSA 315.23, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)NC(CO)C(N)=O
InChIKey: MPIQLMZTPPBJLS-FIOLCEDRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 895.15, ALogP 3.69, HBA 9, HBD 8, PSA 257.56, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)NC(CO)C(N)=O
InChIKey: DZQAXVFDRQIWNO-XPVSOCOISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 920.16, ALogP 3.56, HBA 10, HBD 8, PSA 281.35, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)NC(CO)C(N)=O
InChIKey: PWSRHYOULJXMBG-RDAGTEPTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 909.18, ALogP 4.08, HBA 9, HBD 8, PSA 257.56, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(=O)NC(CO)C(N)=O
InChIKey: FOMKYBOVQHZDRZ-HSXKJBDKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 847.11, ALogP 3.1, HBA 9, HBD 8, PSA 257.56, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)NC(CO)C(N)=O
InChIKey: OKCFBSOEXVCKNI-SNECEPENSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 861.13, ALogP 3.49, HBA 9, HBD 8, PSA 257.56, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)NC(CO)C(N)=O
InChIKey: FYSSZXJJEGDRHG-GBHYAAEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus-1 protease
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 911.15, ALogP 3.39, HBA 10, HBD 9, PSA 277.79, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(C)O)C(=O)N[C@@](C)(C(N)=O)c1cccc2ccccc12
InChIKey: INHAWXPNNMXBHL-MIIDPHRKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 958.21, ALogP 4.69, HBA 9, HBD 9, PSA 289.21, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)NC(Cc1ccc([N+](=O)[O-])c(O)c1)C(N)=O
InChIKey: IDQCNLOYIJOTEE-IJZYVXSHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 969.15, ALogP 2.84, HBA 12, HBD 10, PSA 352.58, QED 0.03
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(N)=O
InChIKey: YWDGMFHFHJCCBO-LPCAFGADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 1012.26
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZAFHNIJLUZXRSG-FOFZGXJMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1055.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MJPZCPCJFBXRAJ-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 912.51, ALogP 1.9, HBA 11, HBD 11, PSA 278.38, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MGEMHLQTRQZQKM-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 923.06, ALogP 1.15, HBA 13, HBD 11, PSA 321.52, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GXEGARLSBPMEOJ-ZRUDDMCFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC using polyE4Y as substrate
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 896.05, ALogP 1.38, HBA 11, HBD 11, PSA 278.38, QED 0.04