lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3c(F)cccc3Cl)cccc21
InChIKey: XSFWLDBGHUVCOR-UVTDQMKNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.93, ALogP 4.92, HBA 6, HBD 1, PSA 68.51, QED 0.42
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3cccc(F)c3F)cccc21
InChIKey: OJCSMNPIXLENHY-GDNBJRDFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.47, ALogP 4.41, HBA 6, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2c(OCc3cc(F)ccc3F)cccc21
InChIKey: OKIVDMQXFARIQY-YBEGLDIGSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of nucleophosmin-fused ALK autophosphorylation in human Karpas299 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.47, ALogP 4.41, HBA 6, HBD 1, PSA 68.51, QED 0.46
Compound (SMILES): OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: FLFHZVYTVPANLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with compound for 5 mins measured after 10 mins by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 448.83, ALogP 5.63, HBA 6, HBD 2, PSA 72.2, QED 0.4
Compound (SMILES): Br.c1ccc(CN/C(=N/C2CCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: FFXBYWVBGZWDGV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 342.51, ALogP 4.16, HBA 3, HBD 2, PSA 53.07, QED 0.45
Compound (SMILES): Br.c1ccc(CN/C(=N/C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: UIEXEUNPTYOTGF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 356.54, ALogP 4.55, HBA 3, HBD 2, PSA 53.07, QED 0.43
Compound (SMILES): Br.CCCCN/C(=N/C1CCCC1)SCCCc1c[nH]cn1
InChIKey: HQGVDQKFJYWFIG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 308.5, ALogP 3.76, HBA 3, HBD 2, PSA 53.07, QED 0.44
Compound (SMILES): Br.Clc1ccc(C/N=C(/NC2CCCCC2)SCCCc2c[nH]cn2)cc1Cl
InChIKey: BWWYNIXGYRPQSZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 425.43, ALogP 5.86, HBA 3, HBD 2, PSA 53.07, QED 0.33
Compound (SMILES): Br.CCCCN/C(=N/Cc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: HCTKLLASRSKXAV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.95, ALogP 4.67, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): Br.Clc1ccc(C/N=C(/NCc2ccccc2)SCCCc2c[nH]cn2)cc1
InChIKey: SBJSQILUNRNHEF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 398.96, ALogP 5.07, HBA 3, HBD 2, PSA 53.07, QED 0.32
Compound (SMILES): Br.Clc1ccc(C/N=C(/NCc2ccccc2)SCCCc2c[nH]cn2)cc1Cl
InChIKey: YAXVZDBNJQPXMJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.41, ALogP 5.73, HBA 3, HBD 2, PSA 53.07, QED 0.27
Compound (SMILES): Br.c1nc(CCCS/C(=N\C2CCCC2)NC2CCCCC2)c[nH]1
InChIKey: AHTDPKPYJXAYSS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 334.53, ALogP 4.3, HBA 3, HBD 2, PSA 53.07, QED 0.46
Compound (SMILES): Br.CC(C)(C)N/C(=N/C1CCCC1)SCCCc1c[nH]cn1
InChIKey: ZSMDSVQCIUEXOD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 308.5, ALogP 3.76, HBA 3, HBD 2, PSA 53.07, QED 0.49
Compound (SMILES): Br.CCCCN/C(=N/Cc1ccc(Cl)c(Cl)c1)SCCCc1c[nH]cn1
InChIKey: JTJLTNVDXXSJCG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.39, ALogP 5.33, HBA 3, HBD 2, PSA 53.07, QED 0.34
Compound (SMILES): Br.N#Cc1ccc(C/N=C(/NC2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: LFHFRYCYXKLHCS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.55, ALogP 4.43, HBA 4, HBD 2, PSA 76.86, QED 0.42
Compound (SMILES): Br.O=[N+]([O-])c1ccc(C/N=C(/NC2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: ATMQKCOQMVDSGK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 401.54, ALogP 4.46, HBA 5, HBD 2, PSA 96.21, QED 0.22
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccncc4)cc3[nH]2)c1
InChIKey: AFQPQTLWXJCEPZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.41, ALogP 4.17, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1
InChIKey: LRMGXVOBRWPUFG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 373.42, ALogP 3.15, HBA 5, HBD 3, PSA 105.92, QED 0.5
Compound (SMILES): NC(=O)c1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: DMXIHKQKBYZIHM-YJMZUNRSSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 388.18, ALogP -1.51, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccs2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: LICJTUNARIJHIA-IHSDMGMISA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.39, ALogP 0.23, HBA 10, HBD 4, PSA 150.44, QED 0.51
Compound (SMILES): N#Cc1c(-c2ccco2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: WZMZNAJEULZIAX-GKZLCFLNSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.33, ALogP -0.24, HBA 10, HBD 4, PSA 163.58, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc(Br)s2)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12
InChIKey: FIPHJPFARGHAMP-ILFRQTMCSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B in human HeLa cell extracts using histone H1 as substrate preincubated for 30 mins before substrate addition measured after 15 mins by autoradiography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.29, ALogP 0.99, HBA 10, HBD 4, PSA 150.44, QED 0.46
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: YEQCXSBSFLRJJT-DGPALRBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 508.66, ALogP 3.82, HBA 6, HBD 1, PSA 69.26, QED 0.44
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)c2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: FXKQOXVNWKMPRT-OFSOJUDTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 522.64, ALogP 3.46, HBA 7, HBD 1, PSA 86.33, QED 0.34
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCCc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: ULNHETKFDOYNPV-VEEOACQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.69, ALogP 3.86, HBA 6, HBD 1, PSA 69.26, QED 0.43
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC=Cc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: KMLLEVUPKXCGML-VEEOACQBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 520.67, ALogP 4.29, HBA 6, HBD 1, PSA 69.26, QED 0.42
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OC(=O)Cc2ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: BEPZQODHCZLPEN-MVSFAKPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 536.67, ALogP 3.39, HBA 7, HBD 1, PSA 86.33, QED 0.33
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cc(OCCOC)c1
InChIKey: MWXLYTROOQGXBN-VIZCGCQYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 544.64, ALogP 4.1, HBA 6, HBD 1, PSA 69.26, QED 0.41
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccccc1Cl)C1CC1
InChIKey: YUCWSJHYTURXJL-JPYJTQIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.9, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIKey: CQJOBYOSYKVBFX-HXOBKFHXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 467.34, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccc(Cl)cc1Cl)C1CC1
InChIKey: UWRLQDKZLAIUGI-JPYJTQIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 467.34, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cc(Cl)ccc1Cl)C1CC1
InChIKey: IPEIMNMDXCTULH-JPYJTQIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 467.34, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Cc1cccc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1C
InChIKey: MHVYWHNMBRDTMC-BWKNWUBXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.51, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)cccc1C(F)(F)F
InChIKey: WSNYMUSQZWXVNZ-YKSBVNFPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 480.48, ALogP 4.82, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc(C(F)(F)F)c1Cl)C1CC1
InChIKey: PRVWMJVSFWNIFV-JPYJTQIMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.9, ALogP 5.16, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): COCCCc1cc(C)c(C)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: JEGFJOUJUPKNPT-IRPSRAIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 498.61, ALogP 4.69, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2ccccc12)C1CC1
InChIKey: FAMHFRDBTJMOTD-KCWPFWIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.51, ALogP 4.64, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c2ccccc2c1
InChIKey: VOVWPJYRKUBSTK-JOMNFKBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 520.62, ALogP 5.22, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): COCCCc1cccc2cccc(CN(C(=O)[C@H]3CNCC[C@@]34OCc3cc(F)c(F)cc34)C3CC3)c12
InChIKey: HPNCTFIRUULSCT-NEEKEDPPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.62, ALogP 5.22, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1nccc2ccccc12)C1CC1
InChIKey: WCHSAUILSYDXQD-RLWLMLJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 449.5, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccnc2ccccc12)C1CC1
InChIKey: NMRNERYMRSVGHM-RLWLMLJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.5, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2cccnc12)C1CC1
InChIKey: XITVKUPYTCBIOT-RLWLMLJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.5, ALogP 4.04, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C1O[C@@]2(CCNC[C@@H]2C(=O)N(Cc2cccc(C(F)(F)F)c2Cl)C2CC2)c2cc(F)c(F)cc21
InChIKey: JFLDDEFROOZARM-HXOBKFHXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.88, ALogP 4.8, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): COCCCc1cc(CCCN2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: PIBCEYLKROLZIT-SJHOIFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 632.19, ALogP 4.99, HBA 6, HBD 1, PSA 63.27, QED 0.33
Compound (SMILES): CCN(CC)CCCc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1Cl
InChIKey: YHNTXMADPCPYPH-SJHOIFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 618.21, ALogP 6, HBA 5, HBD 1, PSA 54.04, QED 0.26
Compound (SMILES): COCCCc1cc(CCCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: YKCXEFNZNYQXHC-ZUKKLESISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 654.22, ALogP 4.6, HBA 6, HBD 2, PSA 96.97, QED 0.29
Compound (SMILES): COCCCc1cc(CCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: XYRCXXGEWXZMCD-NEEKEDPPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 640.19, ALogP 4.21, HBA 6, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): COCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: UYULRDAPYWFIRZ-SJHOIFEDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 680.26, ALogP 4.39, HBA 7, HBD 1, PSA 88.18, QED 0.33
Compound (SMILES): COCCCc1cc(CCC(=O)N2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
InChIKey: HVSAPLYLNVBLPG-MYVCOICNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins before substrate addition measured after 1 hrs by Q-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 646.17, ALogP 4.51, HBA 6, HBD 1, PSA 80.34, QED 0.36
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O
InChIKey: MRYFMHAPTQCQLE-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccnc(N)c4)cc3[nH]2)c1
InChIKey: ZVZXPIZWXYASPP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 372.43, ALogP 3.75, HBA 4, HBD 3, PSA 93.03, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cnc(-c4cn[nH]c4)cc3[nH]2)c1
InChIKey: PNQBFFMUTOOPRR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cnc(-c4cn[nH]c4C)cc3[nH]2)c1
InChIKey: FKVZGPYNRDQDAJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.41, ALogP 3.2, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cnc(-c4ccncc4)cc3[nH]2)c1
InChIKey: UOLREEVMBAZXFP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.4, ALogP 3.56, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4C)nc3[nH]2)c1
InChIKey: XHIGXQJTNWSSII-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.41, ALogP 3.2, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc(-c4ccncc4)nc3[nH]2)c1
InChIKey: KZTNIZPHJSIHOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 358.4, ALogP 3.56, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): COc1cccc(CNC(=O)c2c[nH]c3cc(-c4ccncc4)ccc23)c1
InChIKey: VLGGZKWVODZVTH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.41, ALogP 4.17, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2c[nH]c3nc(-c4ccncc4)ccc23)c1
InChIKey: LKVWXTDYMZEGFK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 358.4, ALogP 3.56, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): COc1ccccc1CNC(=O)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: FVUVFVFIFFZGSO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)cc1
InChIKey: GMSKXHTWLBGQHN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 346.39, ALogP 3.5, HBA 3, HBD 3, PSA 82.8, QED 0.52
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: UVPHWUGLYSWARJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 400.36, ALogP 4.39, HBA 3, HBD 3, PSA 82.8, QED 0.46
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: HEESYZLXEJDLJI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.34, ALogP 3.77, HBA 2, HBD 3, PSA 73.57, QED 0.52
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: CMZGQSDEDHCVNT-CYBMUJFWSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.42, ALogP 4.06, HBA 3, HBD 3, PSA 82.8, QED 0.5
Compound (SMILES): COc1cccc([C@H](C)NC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: CMZGQSDEDHCVNT-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.42, ALogP 4.06, HBA 3, HBD 3, PSA 82.8, QED 0.5
Compound (SMILES): O=C(NCC1CCCCC1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: BYYDKOIEHCMIEC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.41, ALogP 3.87, HBA 2, HBD 3, PSA 73.57, QED 0.68
Compound (SMILES): COc1cccc(CCNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: PHOBRHBNCBQQGX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 360.42, ALogP 3.54, HBA 3, HBD 3, PSA 82.8, QED 0.49
Compound (SMILES): O=C(NCCc1cccs1)c1c[nH]c2cc(-c3cn[nH]c3)ccc12
InChIKey: CVJDWPOZUNTTIU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.42, ALogP 3.59, HBA 3, HBD 3, PSA 73.57, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2c[nH]c3cc(-c4cn[nH]c4)ccc23)c1
InChIKey: ALZIWCKUXRQESR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 376.42, ALogP 3.51, HBA 4, HBD 3, PSA 92.03, QED 0.48
Compound (SMILES): COc1ccccc1CNC(=O)c1cc2ccc(-c3cn[nH]c3)nc2[nH]1
InChIKey: BNOZGVNRDKHRJQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)cc1
InChIKey: YKZWJKAJACMOLH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 347.38, ALogP 2.89, HBA 4, HBD 3, PSA 95.69, QED 0.52
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: JAWPAUHQCGKVGI-GFCCVEGCSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 361.41, ALogP 3.45, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1cccc([C@H](C)NC(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1
InChIKey: JAWPAUHQCGKVGI-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 361.41, ALogP 3.45, HBA 4, HBD 3, PSA 95.69, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2nc3cc(-c4cc[nH]n4)ccc3s2)c1
InChIKey: ZUORJMYVIBRGPQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 364.43, ALogP 3.63, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Oc2ccccc2)c1
InChIKey: FXVBEGJQINEFDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 305.34, ALogP 3.72, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): NC(=O)c1ccccc1Nc1ccnc(Oc2ccc(N3CCNCC3)cc2)c1
InChIKey: UHNHUQMERWMFSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 389.46, ALogP 3.13, HBA 6, HBD 3, PSA 92.51, QED 0.6
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(F)cn2)cc1
InChIKey: LRUPHJAQKSRDNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.35, ALogP 3.86, HBA 5, HBD 2, PSA 86.47, QED 0.7
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(Cl)cn2)cc1
InChIKey: GKAVCPBETIUUNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.81, ALogP 4.38, HBA 5, HBD 2, PSA 86.47, QED 0.67
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: SHQNUFDSTNIIBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.36, ALogP 4.74, HBA 5, HBD 2, PSA 86.47, QED 0.62
Compound (SMILES): COc1cccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)c1
InChIKey: CUABCZMVBDQUGO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.36, ALogP 4.74, HBA 5, HBD 2, PSA 86.47, QED 0.62
Compound (SMILES): COc1ccccc1Oc1cc(Nc2ccccc2C(N)=O)c(C(F)(F)F)cn1
InChIKey: VRPLZCPGZWJMEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 403.36, ALogP 4.74, HBA 5, HBD 2, PSA 86.47, QED 0.62
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(OC(F)(F)F)cc2)ncc1C(F)(F)F
InChIKey: BDLXZJHUOJNXIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 457.33, ALogP 5.63, HBA 5, HBD 2, PSA 86.47, QED 0.47
Compound (SMILES): CCOc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: MHEZQXUHNPRCFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 417.39, ALogP 5.13, HBA 5, HBD 2, PSA 86.47, QED 0.56
Compound (SMILES): CCCOc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: LJWSUGUZCIJVRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.41, ALogP 5.52, HBA 5, HBD 2, PSA 86.47, QED 0.49
Compound (SMILES): CC(C)(C)Oc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: QZVKYTBQVHAICK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.44, ALogP 5.91, HBA 5, HBD 2, PSA 86.47, QED 0.49
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(F)cc2)ncc1C(F)(F)F
InChIKey: ORQYRUZYGXLVJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 391.32, ALogP 4.87, HBA 4, HBD 2, PSA 77.24, QED 0.61
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(Br)cc2)ncc1C(F)(F)F
InChIKey: FHGSYAFPJQQASV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 452.23, ALogP 5.5, HBA 4, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIKey: RXFZUHJHYNKIJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.22, ALogP 6.04, HBA 4, HBD 2, PSA 77.24, QED 0.51
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3C(N)=O)c(C(F)(F)F)cn2)c(Cl)c1
InChIKey: IBSOKDKEFQOSIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 437.81, ALogP 5.4, HBA 5, HBD 2, PSA 86.47, QED 0.54
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2cccc3ccccc23)ncc1C(F)(F)F
InChIKey: BBVXPNDIVLNONK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 423.39, ALogP 5.89, HBA 4, HBD 2, PSA 77.24, QED 0.42
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc3c(c2)OCO3)ncc1C(F)(F)F
InChIKey: ZDJZJCGVCBBGDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.34, ALogP 4.46, HBA 6, HBD 2, PSA 95.7, QED 0.64
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(-c3cccnc3)cc2)ncc1C(F)(F)F
InChIKey: STRBDWNAMGZLQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.42, ALogP 5.8, HBA 5, HBD 2, PSA 90.13, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Oc2ccc(OC)cc2)ncc1Cl
InChIKey: PBOODVLUBNPLLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.84, ALogP 4.64, HBA 5, HBD 2, PSA 72.48, QED 0.65
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3-c3nc[nH]n3)c(Cl)cn2)cc1
InChIKey: VHYFUPDFEUQXIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.83, ALogP 5.06, HBA 6, HBD 2, PSA 84.95, QED 0.48
Compound (SMILES): COc1ccc(Oc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: DEPFXQSAHGKYPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.8, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.68
Compound (SMILES): CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIKey: LIDOPKHSVQTSJY-VMEIHUARSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCH-L1 in human Z138 cells after 1 hr by immunoblotting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.28, ALogP 4.41, HBA 3, HBD 1, PSA 65.78, QED 0.46
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIKey: VFUAJMPDXIRPKO-LQELWAHVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression by microplate reader
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 356.22, ALogP 3.63, HBA 3, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: OEFFTIMBYVFOPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 328.39, ALogP 2.92, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): COc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIKey: OSBMHRHGAFUBCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.41, ALogP 2.93, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)C1=O
InChIKey: MFNPKKFGRAJHQS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 362.39, ALogP 1.25, HBA 6, HBD 2, PSA 124.47, QED 0.85
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)C1=O
InChIKey: SLPXAQFTHUFTML-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 405.38, ALogP 2.4, HBA 5, HBD 2, PSA 100.68, QED 0.82
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc(C3(C)N=C(N)CN(C)C3=O)c2)cn1
InChIKey: KCOOVJJAMOPFEY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1-mediated amyloid beta 42 secretion in human SKNBE2 cells expressing human APP695 after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.4, ALogP 1.08, HBA 6, HBD 2, PSA 113.57, QED 0.86
Compound (SMILES): CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O
InChIKey: ARWLTZWIOYRTKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O
InChIKey: IBPGEEKFYIPLRV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 389.82, ALogP 2.17, HBA 5, HBD 2, PSA 100.68, QED 0.84
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: PCZMXCGDABFVFX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at P2X7 receptor in rat whole blood
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.58, ALogP 5.97, HBA 5, HBD 0, PSA 53.73, QED 0.33
Compound (SMILES): Oc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIKey: SXICCGPFVRVNMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 344.39, ALogP 2.62, HBA 5, HBD 1, PSA 45.17, QED 0.93
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1
InChIKey: NAIGOHVHPOGNLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.37, ALogP 2.31, HBA 5, HBD 0, PSA 37.83, QED 0.81
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl
InChIKey: DCKPCHMCUFLQER-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: Stimulation of ATPase activity of rat Mrp2 assessed as inorganic phosphate
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.29, ALogP 3.18, HBA 5, HBD 3, PSA 98.32, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H]2CCN(c3ncc(C(=O)O)s3)C[C@H]2F)c(Cl)c1Cl
InChIKey: BGDGHNSKANYMHF-SFYZADRCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.28, ALogP 3.13, HBA 5, HBD 3, PSA 98.32, QED 0.7
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIKey: BGDGHNSKANYMHF-JGVFFNPUSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of Staphylococcus aureus GyrB
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 421.28, ALogP 3.13, HBA 5, HBD 3, PSA 98.32, QED 0.7
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: FLGSVBQCPOVGER-VNZMSGEBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein by Michaelis-Menten equation analysis
Measurement: Ki = 6218 nM (pChEMBL 5.210000038146973)
Descriptors: MW 569.08, ALogP 2.57, HBA 6, HBD 1, PSA 108.79, QED 0.51