lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: FTUVUYXKBIUTBX-TVVDEEIUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1333.88
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SC)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HSLAVCPCMLIZFM-CLKCBGMBSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1264.73
Compound (SMILES): CC(C)(C)c1ccc(CSc2nnc(N)[nH]2)cc1
InChIKey: USQNYJOYHRFQFJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using methionylprolyl-p-nitroanilide as substrate preincubated for 20 mins followed by substrate addition measured for 20 mins in presence of MnCl2 by proline aminopeptidase coupled enzyme assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 262.38, ALogP 2.98, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2ncccc12
InChIKey: LGDFHDKSYGVKDC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 225.22, ALogP 1.19, HBA 4, HBD 2, PSA 87.49, QED 0.71
Compound (SMILES): Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12
InChIKey: UILBRGJXTHWQSN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.74, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: MVGQVUFEKIVQTO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human wild type full length N-terminal GST/6His-tagged SRC (M1 to L536 residues) expressed in baculovirus infected Sf9 cells using src peptide as substrate after 5 mins in presence of [gamma-32P]ATP by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 624.61, ALogP 5.64, HBA 9, HBD 0, PSA 79.62, QED 0.18
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1O
InChIKey: AWJJLYZBWRIBCZ-UGTJMOTHSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human NPP1 expressed in HEK293 cell membranes using p-Nph-5'-TMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by capillary electrophoresis method
Measurement: Ki = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 715.4, ALogP 1.47, HBA 16, HBD 6, PSA 302.27, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: VPVRYPAYFDGMSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.83, ALogP 7.48, HBA 5, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
InChIKey: VUCMAAXWLOSQPX-VAVYLYDRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor beta (unknown origin) by NH Pro assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.55, ALogP 3.97, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: SHDQDQHJLOHYOY-PVPMGCCUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor beta (unknown origin) by NH Pro assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.36, ALogP 5.61, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)cc1
InChIKey: LHBNHOJSKBVYIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2Cl)cc1
InChIKey: ZFAQTOYSVLYBOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 368.87, ALogP 2.77, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(Cl)c2)cc1
InChIKey: FLPZRTQZDDNBOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 135.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 368.87, ALogP 2.77, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc(Cl)cc2)cc1
InChIKey: FXGQQWNPCXEEJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.87, ALogP 2.77, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2Br)cc1
InChIKey: HOIHVJJCEPDSAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 413.32, ALogP 2.88, HBA 4, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(Br)c2)cc1
InChIKey: XBZFCFJWCTVVAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.32, ALogP 2.88, HBA 4, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc(Br)cc2)cc1
InChIKey: XODUFPOLWYVYRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 413.32, ALogP 2.88, HBA 4, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2F)cc1
InChIKey: NKPOHOZIZMAZSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(F)c2)cc1
InChIKey: SCBYBHYGUGXUKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cytosolic carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: GMJBHVCHBXJWGH-OAQYLSRUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.58, ALogP 5.6, HBA 5, HBD 2, PSA 67.48, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using vivid red as substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccc(O)cc3)CS2)cc1
InChIKey: FXCUYPUWZLTQGM-OAQYLSRUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.52, ALogP 4.16, HBA 6, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-HXUWFJFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@@H](c3ccccc3)S2)cc1
InChIKey: YPQXVNKTJNZZFB-NRFANRHFSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)S2)cc1
InChIKey: YPQXVNKTJNZZFB-OAQYLSRUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)S2)cc1
InChIKey: ATSHIQNIJWBDQY-KAYWLYCHSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 478.62, ALogP 6.2, HBA 5, HBD 3, PSA 79.51, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)S2)cc1
InChIKey: ATSHIQNIJWBDQY-SVBPBHIXSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 478.62, ALogP 6.2, HBA 5, HBD 3, PSA 79.51, QED 0.29
Compound (SMILES): CC(C)(C)[Si](C)(C)OCc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIKey: SUNUIMAYURCXDJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.74
Compound (SMILES): Nc1cc(CO)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: WIVCFIBOZTTXER-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.48, ALogP 3.48, HBA 7, HBD 4, PSA 126.05, QED 0.33
Compound (SMILES): Nc1cc(C(=O)OCc2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: APYLFXUAZAGFCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.59, ALogP 5.34, HBA 8, HBD 3, PSA 132.12, QED 0.17
Compound (SMILES): Nc1cc(C(=O)O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: GYRGLLYUHKTDTO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.46, ALogP 3.68, HBA 7, HBD 4, PSA 143.12, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: DMKHBMNHLWJUQI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 321.34, ALogP 2.27, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: AMDUCWJBYRMCNV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 552.64, ALogP 4.84, HBA 6, HBD 4, PSA 141.91, QED 0.25
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: JLIOMTJQMCMPRL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.56, ALogP 3.45, HBA 5, HBD 4, PSA 132.68, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3c[nH]c4ccccc34)N2)cc1
InChIKey: LOSMQVNNNADUOB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.52, ALogP 3.19, HBA 5, HBD 5, PSA 124.4, QED 0.29
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1ccccc1
InChIKey: PBZSSSTWPPXXEK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.52, ALogP 2.97, HBA 5, HBD 3, PSA 116.89, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3ccccc3)N2)cc1
InChIKey: ZOVGTEFLPRZPLH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.48, ALogP 2.71, HBA 5, HBD 4, PSA 108.61, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(c3ccccc3)N2)cc1
InChIKey: HMTJEOJSDFUEKT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.45, ALogP 2.84, HBA 5, HBD 4, PSA 108.61, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3c[nH]c4ccccc34)CS2)cc1
InChIKey: CIZCXDIBSSIJRG-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.64, ALogP 5.95, HBA 5, HBD 3, PSA 83.27, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: WRYXQFHJMFMAQK-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.6, ALogP 5.47, HBA 5, HBD 2, PSA 67.48, QED 0.51
Compound (SMILES): Nc1cc2ccccc2cc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: NPMWQFIEKSOOIB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.51, ALogP 5.14, HBA 6, HBD 3, PSA 105.82, QED 0.31
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: QXDJXSIISWTLSY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.55, ALogP 5.65, HBA 6, HBD 3, PSA 105.82, QED 0.26
Compound (SMILES): Nc1cc(Br)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HVBRKVJKJHSESN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.35, ALogP 4.75, HBA 6, HBD 3, PSA 105.82, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIKey: KFRUOFXRWUHHPE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.48, ALogP 3.99, HBA 7, HBD 3, PSA 115.05, QED 0.38
Compound (SMILES): Nc1cc(O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: LOHHXXUJDXQQPM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.45, ALogP 3.69, HBA 7, HBD 4, PSA 126.05, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccc(C(=O)O)cc3)n[nH]c2c1
InChIKey: FOMWYZMFUGYYLZ-ADFPNGHDSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 4.92, HBA 3, HBD 3, PSA 95.08, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: BPGUPPRJBLLMOX-JDCCHMEXSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIKey: CPIOXRCBBSICIO-SLUIUKIVSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CCc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4cccnc4)n[nH]c3c1)C(=O)N2
InChIKey: OLRQMHGOBAYXHZ-FPQBULDBSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4cccnc4)n[nH]c3c1)C(=O)N2
InChIKey: ZGEQGZFSJZJWAR-JNJFRLMHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.63, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using MFC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: VFYXAFQACZHFRL-NHSDSWEZSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.85, ALogP 5.27, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(OC(F)(F)F)cc5)cc34)cn2)CC1
InChIKey: ARONKRHDDYCQPU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 485.47, ALogP 5.02, HBA 7, HBD 1, PSA 99.41, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(C#N)cc5)cc34)cn2)CC1
InChIKey: XUWCWUSPRPWCJB-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.48, ALogP 4, HBA 7, HBD 1, PSA 113.97, QED 0.53
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(CO)cc5)cc34)cn2)CC1
InChIKey: CFENFTJDWRJOOC-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(CC#N)cc5)cc34)cn2)CC1
InChIKey: FZMBHKHBIPLBGP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.51, ALogP 4.19, HBA 7, HBD 1, PSA 113.97, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6cnsc56)cc34)cn2)CC1
InChIKey: HREDYOVSBYDONU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 458.55, ALogP 4.73, HBA 8, HBD 1, PSA 103.07, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6ncsc56)cc34)cn2)CC1
InChIKey: UNYPOOKIBOGJII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.55, ALogP 4.73, HBA 8, HBD 1, PSA 103.07, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6nnsc56)cc34)cn2)CC1
InChIKey: XDCWLOMVUOZXFY-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.54, ALogP 4.13, HBA 9, HBD 1, PSA 115.96, QED 0.43
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6cnccc56)cc34)cn2)CC1
InChIKey: ZWXIOQDBSVHEGC-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.55, ALogP 4.73, HBA 8, HBD 1, PSA 103.07, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cn(C)c6cnccc56)cc34)cn2)CC1
InChIKey: VGAICDJDNKCITB-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 455.52, ALogP 4.01, HBA 8, HBD 1, PSA 108, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6ccccc56)cc34)cn2)CC1
InChIKey: PYNBJKLUOZMGRV-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 5.28, HBA 6, HBD 1, PSA 90.18, QED 0.4
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6ccccc56)cc34)cn2)CC1
InChIKey: PPDQFCISGDOHIO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 457.56, ALogP 5.34, HBA 7, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(C#N)c5)cc34)cn2)CC1
InChIKey: QMKZTPJYKZRXJU-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.48, ALogP 4, HBA 7, HBD 1, PSA 113.97, QED 0.53
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(C(F)(F)F)c5)cc34)cn2)CC1
InChIKey: LGKUGYDKPIMGGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.47, ALogP 5.14, HBA 6, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)c1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: YFLVYRZPBYQPON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 4.33, HBA 7, HBD 1, PSA 107.25, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(C(N)=O)c5)cc34)cn2)CC1
InChIKey: XESCBULBTJHJDG-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 444.5, ALogP 3.22, HBA 7, HBD 2, PSA 133.27, QED 0.5
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(CN)c5)cc34)cn2)CC1
InChIKey: YTNYGYHAAUCRGR-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 430.51, ALogP 3.58, HBA 7, HBD 2, PSA 116.2, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(CO)c5)cc34)cn2)CC1
InChIKey: BKLVJHYYETWJAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): CSc1ccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)cc1
InChIKey: RERBMGFIHFLDKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 447.56, ALogP 4.85, HBA 7, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(S(C)(=O)=O)cc5)cc34)cn2)CC1
InChIKey: GZQOVUWRKQMKGN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 479.56, ALogP 3.53, HBA 8, HBD 1, PSA 124.32, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(N)cc5)cc34)cn2)CC1
InChIKey: UJBVXNIBLOQMGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 3.71, HBA 7, HBD 2, PSA 116.2, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(O)cc5)cc34)cn2)CC1
InChIKey: QZUXSJFGHNXNFE-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 417.47, ALogP 3.83, HBA 7, HBD 2, PSA 110.41, QED 0.52
Compound (SMILES): CSc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: NXNILAJGBIVOOD-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.56, ALogP 4.85, HBA 7, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5C#N)cc34)cn2)CC1
InChIKey: XCKISTZRDFIEIS-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 426.48, ALogP 4, HBA 7, HBD 1, PSA 113.97, QED 0.53
Compound (SMILES): CC(=O)c1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: XMNPBSXMOQZAJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 443.51, ALogP 4.33, HBA 7, HBD 1, PSA 107.25, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5C(N)=O)cc34)cn2)CC1
InChIKey: CHEJPNPSXLDWLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 444.5, ALogP 3.22, HBA 7, HBD 2, PSA 133.27, QED 0.5
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5CO)cc34)cn2)CC1
InChIKey: LBBOLBNLXHDGBI-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): COCc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: QSZXCVNXZODORT-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 445.52, ALogP 4.27, HBA 7, HBD 1, PSA 99.41, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5CC#N)cc34)cn2)CC1
InChIKey: PXVURKNFXLGXEF-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.51, ALogP 4.19, HBA 7, HBD 1, PSA 113.97, QED 0.51
Compound (SMILES): CSc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: XAEDVRBFMHSWBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.56, ALogP 4.85, HBA 7, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(S(C)(=O)=O)c5)cc34)cn2)CC1
InChIKey: PNMSXKSJKZBGHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.56, ALogP 3.53, HBA 8, HBD 1, PSA 124.32, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(S(=O)(=O)N(C)C)c5)cc34)cn2)CC1
InChIKey: IPVSKSGPMHYCIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.6, ALogP 3.37, HBA 8, HBD 1, PSA 127.56, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc([N+](=O)[O-])c5)cc34)cn2)CC1
InChIKey: IHXGKMUEVBBWBZ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 446.47, ALogP 4.03, HBA 8, HBD 1, PSA 133.32, QED 0.37
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(N)c5)cc34)cn2)CC1
InChIKey: FQVJFULIWJSXIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 416.49, ALogP 3.71, HBA 7, HBD 2, PSA 116.2, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(N(C)C)c5)cc34)cn2)CC1
InChIKey: UHZICSPIFLEQHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.54, ALogP 4.19, HBA 7, HBD 1, PSA 93.42, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: AYUWLVHWJCXUOE-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 458.52, ALogP 4.08, HBA 7, HBD 2, PSA 119.28, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(O)c5)cc34)cn2)CC1
InChIKey: YYTVWIMHEXZBKS-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417.47, ALogP 3.83, HBA 7, HBD 2, PSA 110.41, QED 0.52
Compound (SMILES): COc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: JGGNOFDCJIHVTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 431.5, ALogP 4.13, HBA 7, HBD 1, PSA 99.41, QED 0.52
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: HJVXPUDBIZSBTO-VWLOTQADSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 564.66, ALogP 5.32, HBA 8, HBD 2, PSA 111.13, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: JXLQTKNDLMYWSD-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 366.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 547.66, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2cccnc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XZFJCAFPBMJEOX-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 547.66, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ncccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: IHTYXBYCVOIZGN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 548.65, ALogP 3.97, HBA 10, HBD 2, PSA 136.91, QED 0.34
Compound (SMILES): CCN(CC)c1ncc(N(C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DFGIRJIXSZXHRL-IBGZPJMESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 534.64, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.44
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(C)(=O)=O
InChIKey: GDLQGBLMGXDNRQ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 558.66, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.37
Compound (SMILES): CCN(CC)c1ncc(N(CCc2ccccc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LPVTWENONSOHAO-SANMLTNESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 624.76, ALogP 4.03, HBA 9, HBD 2, PSA 145.27, QED 0.27
Compound (SMILES): CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SDRNIMLNYYTUKR-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 562.69, ALogP 3.2, HBA 9, HBD 2, PSA 145.27, QED 0.4
Compound (SMILES): CCN(CC)c1ncc(N(C2CCCC2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJURHSUDCZMQEN-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 588.73, ALogP 3.73, HBA 9, HBD 2, PSA 145.27, QED 0.38
Compound (SMILES): CCN(CC)c1ncc(N(c2cccc(F)c2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: BHTTYKCJLSWMIU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccc(F)cc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UUKFUQHXVFPZRA-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KAUWYEHHOMTVRN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2cccnc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJHIRAKOONSSEL-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2ccncc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WRBJBMNRRSCTTO-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31