lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
InChIKey: UTLLHWVRVATSPI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antiestrogenic activity in MCF-7-2a cells as concentration required to reduce estradiol effect by 50%
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.43, ALogP 5.86, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): NC[C@H]1O[C@@H](OC[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O
InChIKey: LKNRCKGTNKUSFH-PJXXCCFTSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of MraY in Escherichia coli K12
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.34, ALogP -3.39, HBA 10, HBD 5, PSA 169.26, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: QSQCLUYFNQFQAV-ACRXAMNQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 525.69, ALogP 3.92, HBA 5, HBD 3, PSA 113.6, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)C(=O)c1nccs1
InChIKey: IICSAVYZHWLLLQ-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.6, ALogP 1.7, HBA 6, HBD 4, PSA 141.27, QED 0.17
Compound (SMILES): O=C(c1nccs1)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: LPDUJIYPFMOVDG-MOPGFXCFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: The compound was tested for the inhibitory activity against prolyl endo peptidase(PEP) enzyme
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 425.55, ALogP 3.33, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1
InChIKey: BKFQXBYRMCTGGJ-ICSRJNTNSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: The compound was tested for the inhibitory activity against prolyl endo peptidase(PEP) enzyme
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 427.57, ALogP 3.48, HBA 5, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CCCCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: XWBGMSVOKRMTJO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.57, ALogP 5.31, HBA 4, HBD 2, PSA 63.49, QED 0.31
Compound (SMILES): N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: KRNDIPHOJLIHRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 309.37, ALogP 1.76, HBA 6, HBD 1, PSA 74.07, QED 0.91
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: CSWPZICAVWHBCE-CYVYJVGMSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding constant against hepatitis C virus (HCV) protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 786.95, ALogP 0.33, HBA 10, HBD 10, PSA 286.5, QED 0.06
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)O
InChIKey: SXOUAPVLCJSYMM-PTSIWXFMSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding constant against hepatitis C virus (HCV) protease
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 796.96, ALogP 1.59, HBA 9, HBD 9, PSA 286.5, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2SC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-FQLARGJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for opioid receptor type, human Opioid receptor kappa 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-WKOTZWELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for opioid receptor type, human Opioid receptor kappa 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
InChIKey: UXTWDPHPOWZONL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.37, ALogP 3.11, HBA 7, HBD 2, PSA 85.73, QED 0.64
Compound (SMILES): COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIKey: XHXOJKOXEKXDSQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus system preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 329.33, ALogP 3.54, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(C)C
InChIKey: JDJGPYKZQFCHTJ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 359.6, ALogP 6.9, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1)C(=O)c1nccs1
InChIKey: MZELQCHQDAYLLD-RDJZCZTQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: The compound was tested for the inhibitory activity against prolyl endo peptidase(PEP) enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.52, ALogP 2.84, HBA 5, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): CC(C)CCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: GLCJLYWOHAQONH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 468.6, ALogP 5.55, HBA 4, HBD 2, PSA 63.49, QED 0.29
Compound (SMILES): N#Cc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: HGNVNEHXVGVEEW-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 312.35, ALogP 2.05, HBA 4, HBD 1, PSA 101.02, QED 0.87
Compound (SMILES): N=C(N)N/N=C/c1cccc(C(=N)N)c1
InChIKey: SFXSADFJEYLJLW-LHHJGKSTSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 204.24, ALogP -0.21, HBA 3, HBD 5, PSA 124.13, QED 0.27
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(-c3ccsc3C(=O)OC)o2)C(=O)N(CC)C1=S
InChIKey: JSDDUIKEYXQAIJ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.5, ALogP 3.17, HBA 7, HBD 0, PSA 80.06, QED 0.32
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: JJZVSKBNMAQIIF-WDSOQIARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.55, ALogP 2.36, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(-c3ccsc3C(=O)OC)o2)SC1=S
InChIKey: WCQHNBIGYHCYAX-WQLSENKSSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.48, ALogP 4.02, HBA 7, HBD 0, PSA 59.75, QED 0.45
Compound (SMILES): CCN(CC)CCNc1nnc(-c2ccccc2)cc1C
InChIKey: AGADJCRPQYMCDF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 284.41, ALogP 3.21, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: SAZIXFAROZCPDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.27, ALogP 4.09, HBA 8, HBD 1, PSA 86.98, QED 0.43
Compound (SMILES): CC(C(=O)O)c1cc(/C=C/S(C)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: CXQJRDQDYLVXEL-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 358.42, ALogP 3.12, HBA 4, HBD 1, PSA 88.51, QED 0.8
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)NC(C)(C)CO
InChIKey: AFDIXUDCQBFWPO-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.61, ALogP 5.81, HBA 3, HBD 3, PSA 52.49, QED 0.17
Compound (SMILES): CC(C)SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: MDMFKJWVPPVHPT-PZYJALBSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 557.76, ALogP 3.86, HBA 6, HBD 4, PSA 116.76, QED 0.3
Compound (SMILES): CC(C)SC[C@H](O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
InChIKey: HYKIHSUQAOYSDI-VDVKDMFPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 549.78, ALogP 4.19, HBA 6, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: YHUIUSRCUKUUQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: UGVYZLLHULWGLZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.39, ALogP 3.06, HBA 9, HBD 1, PSA 110.77, QED 0.5
Compound (SMILES): CCC(CC)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: WPYRVVJBAXEONQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.6, ALogP 5.7, HBA 4, HBD 2, PSA 63.49, QED 0.31
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: UOHMQWQGAJAUGT-HXEYYKLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): COCCOc1cc2nncc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: DUQXHJPGYOWVMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.8, ALogP 4.2, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): COCCOc1cc2nncc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIKey: JDPAKZCGVWMFFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.8, ALogP 3.91, HBA 7, HBD 2, PSA 85.73, QED 0.59
Compound (SMILES): O=C1C(=Cc2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIKey: UFXYRSPYQFQWFE-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 518.52, ALogP 6.71, HBA 4, HBD 0, PSA 53.76, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@@H](C)O
InChIKey: HTNMZCWZEMNFCR-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3F)c2cc1OC
InChIKey: MBQWMGKHDDVEPF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 299.31, ALogP 3.53, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O[C@@H]1[C@@H](CO/C(S)=N/C2CC2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIKey: BXJRGEDAELQPHR-MQWPZHSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.49, ALogP 0.11, HBA 11, HBD 4, PSA 136.14, QED 0.28
Compound (SMILES): O=C(NC1CCC1)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VWFLOFMOVISAHQ-WFIMNSBASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.45, ALogP -0.07, HBA 11, HBD 4, PSA 152.88, QED 0.49
Compound (SMILES): COc1ccc(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)cc1
InChIKey: STXGLNVWWYTFOV-HIUVJMHLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 119.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.63, ALogP 6.18, HBA 6, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): O[C@@H]1[C@@H](CO/C(S)=N/C2CCC2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIKey: MSLJQVMLYRRSTP-WFIMNSBASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 450.52, ALogP 0.5, HBA 11, HBD 4, PSA 136.14, QED 0.28
Compound (SMILES): CC(=O)c1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: PLAOHLPEZSUPBW-BQYQJAHWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.38, ALogP 2.38, HBA 4, HBD 1, PSA 94.3, QED 0.85
Compound (SMILES): NS(=O)(=O)/C=C/c1cc(CO)cc(C(=O)c2ccccc2)c1
InChIKey: SYPLJSPPNMWDAH-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 317.37, ALogP 1.67, HBA 4, HBD 2, PSA 97.46, QED 0.82
Compound (SMILES): COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIKey: QGRWLEOULVUBBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.81, ALogP 4.51, HBA 6, HBD 2, PSA 72.84, QED 0.58
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(-c3ccccc3C(F)(F)F)o2)C(=O)N(CC)C1=S
InChIKey: UGIAZQPJKZTYIA-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.43, ALogP 4.34, HBA 4, HBD 0, PSA 53.76, QED 0.42
Compound (SMILES): CCSC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@H](C)CC)C(=O)O
InChIKey: VETIUKPBHAYZDC-CYRXGXMBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding constant against hepatitis C virus (HCV) protease
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 815, ALogP 1.15, HBA 10, HBD 9, PSA 286.5, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C3CCCCC3)C2=O)c1
InChIKey: CBAYBXDILWLZCQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace [125I]CCK-8 from gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 550.7, ALogP 6.5, HBA 4, HBD 2, PSA 90.87, QED 0.35
Compound (SMILES): CC(C)Cn1cnc2c(N)nc3ccccc3c21
InChIKey: DOUYETYNHWVLEO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.31, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CCc1cc(C(=O)c2ccccc2)ccc1/C=C/S(N)(=O)=O
InChIKey: VYSLHVPRDSHMNT-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 315.39, ALogP 2.74, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): Cl/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1
InChIKey: QVMATSPQIBFRPZ-UYRXBGFRSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 334.03, ALogP 5.66, HBA 2, HBD 1, PSA 24.39, QED 0.57
Compound (SMILES): CCOC(=O)/C=C/c1cc(CC)cc(C(=O)c2ccccc2)c1
InChIKey: ZGTWJOMVUWCMCB-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.38, ALogP 4.06, HBA 3, HBD 0, PSA 43.37, QED 0.46
Compound (SMILES): C[C@H]1OC(n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RGIGEXFJZVCYJT-JTWWZTCWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [3H]DPCPX as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): CCN1C(=O)C(=Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)N(CC)C1=S
InChIKey: FAIXVGXVZWCCOR-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.53, ALogP 4.13, HBA 4, HBD 1, PSA 65.64, QED 0.36
Compound (SMILES): CCN1C(=O)C(=Cc2c[nH]c3c(C)cccc23)C(=O)N(CC)C1=S
InChIKey: CZMWMCFESYBLKQ-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 341.44, ALogP 2.86, HBA 3, HBD 1, PSA 56.41, QED 0.53
Compound (SMILES): N[C@]1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-LLVKDONJSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCCO[N+](=O)[O-])c1
InChIKey: KBRHBMIGHCGCJC-OBGWFSINSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.39, ALogP 2.69, HBA 9, HBD 1, PSA 129.72, QED 0.23
Compound (SMILES): NS(=O)(=O)/C=C/c1ccc(C(=O)c2ccccc2)cc1CO
InChIKey: GZNPBJSBUKYHCM-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 317.37, ALogP 1.67, HBA 4, HBD 2, PSA 97.46, QED 0.82
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C1CCCCC1
InChIKey: LWAZLLIFEKBBBS-DZFGPLHGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.59, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC1CCCCC1
InChIKey: HAUFZJHUBGODKD-NYVOZVTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin at 10e-5 (M)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.61, ALogP 3.28, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): N=C(N)N/N=C/c1ccnc(C(=N)N)n1
InChIKey: NYQJOMOBQZPZLE-QLKAYGNNSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 206.21, ALogP -1.42, HBA 5, HBD 5, PSA 149.91, QED 0.23
Compound (SMILES): N=C(N)N/N=C/c1ccnc(C(=N)N)c1
InChIKey: DYJLAVXMPYIMOT-LNKIKWGQSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 205.22, ALogP -0.82, HBA 4, HBD 5, PSA 137.02, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CSC(C)C
InChIKey: OBJPHXFLSNJRSU-UDIDDNNKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 523.74, ALogP 3.66, HBA 6, HBD 4, PSA 116.76, QED 0.31
Compound (SMILES): CC(C)SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NARACRGITAVYAY-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 623.82, ALogP 3.8, HBA 7, HBD 5, PSA 145.44, QED 0.17
Compound (SMILES): O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)Cc2ccccc2-1
InChIKey: ZCZZYVNEKMMLLC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 354.41, ALogP 3.6, HBA 3, HBD 2, PSA 54.26, QED 0.51
Compound (SMILES): O=C1NCc2c1c1c(c3c2c2ccccc2n3CCCO)Cc2ccccc2-1
InChIKey: FPSOEDNEPFYWGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 368.44, ALogP 3.99, HBA 3, HBD 2, PSA 54.26, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: YQDQZNIFGIPRHF-SLQMXCKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as radioligand.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 687.89, ALogP 2.29, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CCN1C(=O)C(=Cc2c[nH]c3ccc([N+](=O)[O-])cc23)C(=O)N(CC)C1=S
InChIKey: KYORFUQOULAHND-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 372.41, ALogP 2.46, HBA 5, HBD 1, PSA 99.55, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C(C)(C)C
InChIKey: GUTPZCPDWPGDBH-DLBZAZTESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 362.47, ALogP 3.06, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC=O)Cc1ccccc1
InChIKey: KBRIDCUKNGWUJC-YADHBBJMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.51, ALogP 3.64, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCC=O
InChIKey: IQCXLQXEXHSCOL-HNNXBMFYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 2.03, HBA 4, HBD 2, PSA 84.5, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: WJQLUFQGNVGLKR-SZMVWBNQSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.47, ALogP 3.06, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: IHZUPLAHJKEZQN-SFTDATJTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.54, ALogP 3.98, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CCCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: TUBADQUIXAKXCU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.54, ALogP 4.92, HBA 4, HBD 2, PSA 63.49, QED 0.35
Compound (SMILES): CCOCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: GCQLZLWVEQWWHJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.52, ALogP 4.53, HBA 4, HBD 2, PSA 63.49, QED 0.42
Compound (SMILES): COCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: IOVWTDMVMHJYTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.49, ALogP 4.14, HBA 4, HBD 2, PSA 63.49, QED 0.46
Compound (SMILES): CN1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)N(C)C1=S
InChIKey: RURMMLRDPYRPRU-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 299.36, ALogP 1.77, HBA 3, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): N=C(NN)c1cccc(/C=N/N=C(N)N)n1
InChIKey: DFMYPXFRJYKZTA-YIXHJXPBSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 220.24, ALogP -1.52, HBA 5, HBD 5, PSA 151.55, QED 0.18
Compound (SMILES): CCN(CC)Cc1cc(/C=C/S(N)(=O)=O)cc(C(=O)c2ccccc2)c1
InChIKey: MGKBPLMUAUASJU-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.49, ALogP 3.02, HBA 4, HBD 1, PSA 80.47, QED 0.72
Compound (SMILES): O=Cc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: BDLSVVOXILDBEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 396.45, ALogP 3.8, HBA 4, HBD 2, PSA 71.33, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: ZDUNROKMXDSWQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.83, ALogP 3.85, HBA 8, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1
InChIKey: SXCPGBVLGDVEHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.83, ALogP 3.85, HBA 8, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCCN1CCOCC1
InChIKey: HFMHGWWJWDMFFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.94, ALogP 4.67, HBA 7, HBD 1, PSA 68.74, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C=O
InChIKey: PJRUQIBTARZZLA-ZFWWWQNUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.39, ALogP 2.03, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): COc1ccc(C2OCC3(O)C(c4ccc(OC)c(OC)c4)OCC23)cc1OC
InChIKey: MEIWPHMJWJAVIY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.44, ALogP 2.91, HBA 7, HBD 1, PSA 75.61, QED 0.8
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=NCCO1
InChIKey: SOTODSFNXCLCGH-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.52, ALogP 6.45, HBA 2, HBD 0, PSA 21.59, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nccs1
InChIKey: NBVCNSDMMKDXDV-SDHSZQHLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 619.75, ALogP 2.6, HBA 8, HBD 5, PSA 179.6, QED 0.08
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: OIBTVJVQDWMNGS-AQNXPRMDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 527.65, ALogP 0.6, HBA 7, HBD 4, PSA 172.87, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)C[C@@H]2COCc2ccccc2)cc1
InChIKey: VWSDZLWAIZCEJG-FFGQRACBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 534.74, ALogP 7.18, HBA 4, HBD 1, PSA 35.94, QED 0.25
Compound (SMILES): N=C(NN)N/N=C/c1cccc(C(=N)N)n1
InChIKey: LCIMLTPYCJMYNE-YIXHJXPBSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 220.24, ALogP -1.31, HBA 5, HBD 6, PSA 149.05, QED 0.16
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: GDFJLRYCRUZCCR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 413.61, ALogP 6.73, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1c(C)no[n+]1[O-]
InChIKey: BNQZMULJQIFEOF-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.43, ALogP 2.62, HBA 9, HBD 1, PSA 130.32, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2c(C#N)no[n+]2[O-])c1
InChIKey: AAAYQVKOMGVVHV-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.41, ALogP 2.18, HBA 10, HBD 1, PSA 154.11, QED 0.4
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2c(C(N)=O)no[n+]2[O-])c1
InChIKey: ZBTARPNSCPWCMV-HMMYKYKNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.43, ALogP 1.41, HBA 10, HBD 2, PSA 173.41, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl
InChIKey: SCJNCDSAIRBRIA-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.99, ALogP 6.49, HBA 1, HBD 1, PSA 29.1, QED 0.19
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOc3ccccc3)co2)cc1)c1cccnc1
InChIKey: SXIFZKGCEZUKRA-KBKYJPHKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 511.58, ALogP 5.62, HBA 6, HBD 2, PSA 114.55, QED 0.22
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)CO
InChIKey: IPVYNYWIRWMRHH-JPMGXVIASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 339.56, ALogP 5.52, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)C2)CC1
InChIKey: FVLSQIULWKLDJE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 579.59, ALogP 3.71, HBA 5, HBD 0, PSA 64.17, QED 0.48
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C)CO
InChIKey: ADRRUPVKLINJKD-FNUGXZCYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 337.55, ALogP 5.3, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZDRADNOKATWGBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.61, ALogP 6.73, HBA 2, HBD 1, PSA 23.47, QED 0.5
Compound (SMILES): CNC(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PAXXXZVJWGPTHT-ATJVVDHWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Agonistic activity against adenosine A1 receptor in guinea pig isolated hearts
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.39, ALogP -1, HBA 11, HBD 4, PSA 152.88, QED 0.5
Compound (SMILES): CNC(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DBIFUBZUVRBMCL-VVLOMEKLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.83, ALogP -0.34, HBA 11, HBD 4, PSA 152.88, QED 0.46
Compound (SMILES): CC(C)SC[C@H](O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCCCC1
InChIKey: VOFAPLZQUCFEQV-LJWNLINESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at pH 6
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 615.84, ALogP 4.14, HBA 7, HBD 5, PSA 145.44, QED 0.21
Compound (SMILES): O=C(OCc1ccc(O)cc1)N1CSC(=S)N(Cc2ccccc2)C1
InChIKey: WYPOLZMFZQNXQO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(Me)-Phe-Gly-ol) binding to Opioid receptor mu 1 using rat brain membranes
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 374.49, ALogP 3.78, HBA 5, HBD 1, PSA 53.01, QED 0.82
Compound (SMILES): N=C(NN)N/N=C/c1cccc(C(=N)N)c1
InChIKey: VPKRZCQRCZSSMS-LHHJGKSTSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 219.25, ALogP -0.71, HBA 4, HBD 6, PSA 136.16, QED 0.17
Compound (SMILES): N=C(N)c1cccc(/C=N/N=C(\N)N/N=C/c2cccc(C(=N)N)c2)c1
InChIKey: NSHBIZYDZBQOQB-WDBPGAOMSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory concentration of compound against S-Adenosyl-methionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 349.4, ALogP 0.53, HBA 5, HBD 6, PSA 174.87, QED 0.25
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1
InChIKey: DUFSZGFDAIYERQ-HOTGVXAUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 377.44, ALogP 1.28, HBA 5, HBD 3, PSA 127.59, QED 0.5
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YURCDSVPGYKHDQ-ROUUACIJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.47, ALogP 3.06, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: IMAAXFDGDRKJNX-SFTDATJTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 396.49, ALogP 3.25, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCCCOc3ccccc3)co2)cc1)c1cccnc1
InChIKey: LACPPBQCKQXQIH-IPPBACCNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 553.66, ALogP 6.79, HBA 6, HBD 2, PSA 114.55, QED 0.15
Compound (SMILES): CN(C)C(=S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HWUKZZRTOQAPGE-LFLXKQNJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 424.48, ALogP -0.49, HBA 11, HBD 3, PSA 127.02, QED 0.54
Compound (SMILES): Cc1cc(C2CCCCC2)nnc1NCCN1CCOCC1
InChIKey: QBTWKSLNIAGPIF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.44, ALogP 2.58, HBA 5, HBD 1, PSA 50.28, QED 0.91
Compound (SMILES): CC(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)C2)CC1
InChIKey: NMGGACXWAFDXAC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 543.54, ALogP 4.29, HBA 4, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: ZOLQXQNYWXFSJJ-NWANDNLSSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 341.45, ALogP 0.77, HBA 4, HBD 3, PSA 104.37, QED 0.51