lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccncc3)c2)N=C1C
InChIKey: PJMFOTLTKCTRII-ROMGYVFFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 4.04, HBA 7, HBD 2, PSA 99.41, QED 0.59
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3cccs3)c2)N=C1C
InChIKey: YUPUDWSGAPMILZ-FLFQWRMESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 420.49, ALogP 4.71, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3cccc(N)c3)c2)N=C1C
InChIKey: VGCJXEMHMLQARF-VYIQYICTSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 429.48, ALogP 4.23, HBA 7, HBD 3, PSA 112.54, QED 0.4
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3ccc(C(C)C)cc3)c2)N=C1C
InChIKey: VRGYOEOYOIJVFX-WCTVFOPTSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Displacement of FITC-BIM from recombinant N-terminal GST-tagged human BAX expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.55, ALogP 5.77, HBA 6, HBD 2, PSA 86.52, QED 0.44
Compound (SMILES): CCOc1ccccc1N/N=C1\C(=O)N(c2cccc(-c3ccc(N(C)C)cc3)c2)N=C1C
InChIKey: IFFIOZVIEUYJHY-FVDSYPCUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 441.54, ALogP 5.01, HBA 6, HBD 1, PSA 69.53, QED 0.52
Compound (SMILES): CC1=NN(c2cc(O)cc(-c3ccc(N(C)C)cc3)c2)C(=O)/C1=N\Nc1ccc2ccccc2c1
InChIKey: YFCNCOHMVWGODQ-IKPAITLHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 463.54, ALogP 5.47, HBA 6, HBD 2, PSA 80.53, QED 0.38
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=C/c1ccccc1
InChIKey: HIIYEICTFMETLT-SFQUDFHCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-BIM from recombinant human Bcl-2 expressed in Escherichia coli after 30 mins by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 345.43, ALogP 4.62, HBA 4, HBD 0, PSA 45.56, QED 0.65
Compound (SMILES): O=C(NO)c1ccc2c(c1)CC(Nc1nccc(-c3cccnc3)n1)CN2
InChIKey: YWYZSTJJOZEEKF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.39, ALogP 2.11, HBA 7, HBD 4, PSA 112.06, QED 0.42
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccccc3)C2=O)cc1
InChIKey: YBSJBWDJGNDIOR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 311.34, ALogP 2.02, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CN(c1ccc(C(=O)NO)cc1)C1CCN(c2ccccc2)C1=O
InChIKey: JKSCFHKEBJNQOU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 325.37, ALogP 2.05, HBA 4, HBD 2, PSA 72.88, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(OC2CCN(c3ccccc3)C2=O)cc1
InChIKey: WDZIUWZSKDWKAK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 312.32, ALogP 1.99, HBA 4, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): CNc1ccc(C(=O)NO)cc1
InChIKey: AJLGDOFQCAKQQI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 166.18, ALogP 0.85, HBA 3, HBD 3, PSA 61.36, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(NC2CC(=O)N(c3ccccc3)C2)cc1
InChIKey: OOLHXGYPFJFYFT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.34, ALogP 2.02, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: ALXBWSHZBQTFJJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 325.37, ALogP 2.02, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(CCc3ccccc3)C2=O)cc1
InChIKey: OEOIWMTTYKVUJA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.4, ALogP 2.06, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: XDWWBVCLAOAADA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3cccc(Cl)c3)C2=O)cc1
InChIKey: TZTDSVDQFPJDKR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccccc3Cl)C2=O)cc1
InChIKey: UFWROTGTGBWIJQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.79, ALogP 2.68, HBA 4, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
InChIKey: WCJKXQIGIZQRIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to wild type B-Raf (unknown origin)
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.93, ALogP 5.54, HBA 4, HBD 2, PSA 91.92, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
InChIKey: IIDTUADQWHMXCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to wild type B-Raf (unknown origin)
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 413.83, ALogP 3.88, HBA 4, HBD 2, PSA 91.92, QED 0.6
Compound (SMILES): CCN(C)S(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
InChIKey: JLIADOPNPNQIHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Activation of tumorigenic wild type B-Raf in human IPC-298 cells with Ras mutation assessed as phosphorylation of ERK
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.85, ALogP 3.33, HBA 4, HBD 2, PSA 95.16, QED 0.59
Compound (SMILES): CCN(C)S(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c(F)c1
InChIKey: LLAFAUCUKNMECC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Activation of tumorigenic wild type B-Raf in human IPC-298 cells with Ras mutation assessed as phosphorylation of ERK
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.95, ALogP 5, HBA 4, HBD 2, PSA 95.16, QED 0.35
Compound (SMILES): Cc1cc(C)nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: GZXRFDYECYFNCR-LSDHHAIUSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of GST-fused Zap70 (unknown origin) expressed in insect SF9 cells using biotin-EQEDEPEGDYFEWLE-CONH2 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 354.46, ALogP 2.62, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): COc1cc(C)nc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)c1
InChIKey: MICOMLRETSSUOK-DZGCQCFKSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 420.5, ALogP 0.56, HBA 9, HBD 4, PSA 162.32, QED 0.52
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1-c1nc2ccccc2[nH]1
InChIKey: WVYPOHDPGYBAGO-UONOGXRCSA-N
Target: Testis-specific serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN8
Assay: Inhibition of TSSK3 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.43, ALogP 2.41, HBA 5, HBD 4, PSA 122.71, QED 0.58
Compound (SMILES): COc1cccc2[nH]c(-c3nc(N[C@@H]4CCOC[C@@H]4N)cnc3C(N)=O)cc12
InChIKey: HVQAATXUCFUOMV-WCQYABFASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.42, ALogP 1.26, HBA 7, HBD 4, PSA 141.17, QED 0.52
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: BOXGDCDSPNFKRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(COc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: IDSJAJOJZAECRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(CNc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: LOEKCRHQOYSCEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.41, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(CNc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: UUJLACWFXORATN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 290.41, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2cccc(F)c2)c1.O=C(O)C(=O)O
InChIKey: JAODNKMQJYWMEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: YZMMIKVAAIZQTM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.34, ALogP 3.04, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: BVYKJJVMJBRGCE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(Nc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: VKXSZJZRNLSGTM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.43, ALogP 1.43, HBA 6, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: YOFSZHJBQOKORL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.35, ALogP 1.89, HBA 5, HBD 3, PSA 105.46, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2=O)c(Cl)c1
InChIKey: RMJVKZFRLDEYOS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(NC2CCN(c3ccc(Cl)cc3)C2)cc1
InChIKey: WEZUWBUJRJCUNX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.8, ALogP 3.15, HBA 4, HBD 3, PSA 64.6, QED 0.59
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccccc2)C1=O
InChIKey: LNFNYVNCDUDQFX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 325.37, ALogP 2.41, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): CC1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc3ncccc3c2)C1=O
InChIKey: RSKIXUXUCRJFFV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.42, ALogP 2.96, HBA 5, HBD 3, PSA 94.56, QED 0.48
Compound (SMILES): C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C[C@@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O
InChIKey: JMBODOHYRWZQEW-GOSISDBHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using RHK(Ac)K(Ac)AMC as substrate
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 359.81, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2cccc(OC)c2)c1.O=C(O)C(=O)O
InChIKey: KDZDOHPBGPPMTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(COc2ccc(OC)cc2)c1.O=C(O)C(=O)O
InChIKey: SYYCBLJKNMVSBM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 321.42, ALogP 3.85, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C#CCN(C)CC(=C)CCc1ccccc1.O=C(O)C(=O)O
InChIKey: FBJYEZJLJBCJFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 213.32, ALogP 2.74, HBA 1, HBD 0, PSA 3.24, QED 0.52
Compound (SMILES): C#CCN(C)CC(=C)Cc1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: AIDMJVDHFJSCJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 235.28, ALogP 2.63, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: MTIUIONOSXWBPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 219.72, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: FBKHQAFQQFUPEC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 219.72, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Br)cc1.Cl
InChIKey: PYKQNVNZZTYKHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 264.17, ALogP 3.03, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: PFIXNTZXPYGWLN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)cc1.Cl
InChIKey: IMQNKOHHICJYEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 203.26, ALogP 2.4, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: IJHSAMLNCJFFFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(OC)cc1.Cl
InChIKey: SHHBTPHBZYKVCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 215.3, ALogP 2.27, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1cccc(OCc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: RCDBYSLBVSMHDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.39, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccoc1.O=C(O)C(=O)O
InChIKey: OMZXPQCNGXKHFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 175.23, ALogP 1.86, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1cccs1.Cl
InChIKey: BEOBVKAPEKVAAI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 191.3, ALogP 2.33, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): C#CCNCC(=C)c1ccccc1.Cl
InChIKey: JHQZCWVLEOFVIA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 171.24, ALogP 1.92, HBA 1, HBD 1, PSA 12.03, QED 0.54
Compound (SMILES): C#CCN(C)CC(=C)c1ccccc1.Cl
InChIKey: XCBZPJYEYUMBFA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 185.27, ALogP 2.26, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(C)c(C)c1.O=C(O)C(=O)O
InChIKey: ZZWWGYKUFAQKIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 213.32, ALogP 2.88, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(F)c1.O=C(O)C(=O)O
InChIKey: LABZQJINYDQBKG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 221.25, ALogP 2.54, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: CWUNVNVQJSBWPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 254.16, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(C)c1.O=C(O)C(=O)O
InChIKey: DGHVCKSHXVXMDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 217.29, ALogP 2.71, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(Cl)c(C)c1.O=C(O)C(=O)O
InChIKey: SVNMOKUVSACKEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 233.74, ALogP 3.23, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C#CCN(C)CC(=C)c1ccc(F)c(Cl)c1.O=C(O)C(=O)O
InChIKey: YJBOQSCTVNRYFB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylacetaldehyde substrate assessed as hydrogen peroxide production after 1 hr by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 237.71, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN(C)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SYBGWRPTGHOCOH-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 458.97, ALogP 4.01, HBA 6, HBD 1, PSA 66.81, QED 0.58
Compound (SMILES): CCN(CC)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: MECUMEVXEZZBIK-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 487.03, ALogP 4.79, HBA 6, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: SADWIRKXPDRIEI-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 470.98, ALogP 4.15, HBA 6, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: BOXSIGSPFITQEN-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.01, ALogP 4.54, HBA 6, HBD 1, PSA 66.81, QED 0.53
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: OVRZHQBGASGSDH-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 499.04, ALogP 4.93, HBA 6, HBD 1, PSA 66.81, QED 0.5
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: IHTSNFBWZKLSQM-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 501.01, ALogP 3.78, HBA 7, HBD 1, PSA 76.04, QED 0.53
Compound (SMILES): CC1CCN(Cc2cccn2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: TWYFHCUBPUMUQC-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 513.06, ALogP 5.18, HBA 6, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): CN1CCN(Cc2cccn2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: YXPSTFLJPSYOCR-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 514.05, ALogP 3.69, HBA 7, HBD 1, PSA 70.05, QED 0.52
Compound (SMILES): CN(C)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: RRTBNVCLHXBHOL-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 476.96, ALogP 4.15, HBA 6, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): CCN(CC)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: NBSSIFMSALDGHQ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 505.02, ALogP 4.93, HBA 6, HBD 1, PSA 66.81, QED 0.45
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCC3)cc2F)C(=O)O1)c1ccc(Cl)s1
InChIKey: HLBNMRUJUPXWGI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503, ALogP 4.68, HBA 6, HBD 1, PSA 66.81, QED 0.51
Compound (SMILES): CN(C)Cc1cccn1-c1cc(F)c(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: DBYBALHZXMMARQ-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 494.95, ALogP 4.29, HBA 6, HBD 1, PSA 66.81, QED 0.53
Compound (SMILES): CCN(CC)Cc1cccn1-c1cc(F)c(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: ZCSFEPCPVMQOQW-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 523.01, ALogP 5.07, HBA 6, HBD 1, PSA 66.81, QED 0.43
Compound (SMILES): O=C(NC[C@H]1CN(c2c(F)cc(-n3cccc3CN3CCCC3)cc2F)C(=O)O1)c1ccc(Cl)s1
InChIKey: QMRKMAOJPAJBIJ-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 520.99, ALogP 4.82, HBA 6, HBD 1, PSA 66.81, QED 0.48
Compound (SMILES): CN(C)Cc1cc2ccccc2n1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: ZGBZVZGVZSDULH-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 509.03, ALogP 5.16, HBA 6, HBD 1, PSA 66.81, QED 0.37
Compound (SMILES): CCN(CC)Cc1cc2ccccc2n1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: JGSUMIZBVYXSPM-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 537.09, ALogP 5.94, HBA 6, HBD 1, PSA 66.81, QED 0.29
Compound (SMILES): CC1CCN(Cc2cc3ccccc3n2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: WCDMRJARWWWXGG-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 13110 nM (pChEMBL 4.880000114440918)
Descriptors: MW 563.12, ALogP 6.33, HBA 6, HBD 1, PSA 66.81, QED 0.29
Compound (SMILES): CNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: ITZHMNIHOLLIFO-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 462.98, ALogP 4, HBA 7, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CN(C)Cc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: UXJRKBALRMLFAU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 477.01, ALogP 4.34, HBA 7, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): CCNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: SRJIPXXTKXSQLB-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 477.01, ALogP 4.39, HBA 7, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CCN(CC)Cc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: WBNLKANUOUTECR-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 505.07, ALogP 5.12, HBA 7, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MYUYUBSMWIDZJL-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.05, ALogP 4.88, HBA 7, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCCCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: LALQTQRHCMWBAB-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 517.08, ALogP 5.27, HBA 7, HBD 1, PSA 74.77, QED 0.46
Compound (SMILES): CC1CCN(Cc2csc(-c3ccc(N4C[C@H](CNC(=O)c5ccc(Cl)s5)OC4=O)cc3)n2)CC1
InChIKey: RDHARPPAFGBZLS-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 531.1, ALogP 5.51, HBA 7, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): CN1CCN(Cc2csc(-c3ccc(N4C[C@H](CNC(=O)c5ccc(Cl)s5)OC4=O)cc3)n2)CC1
InChIKey: OZEMZPXPXUZPSB-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 532.09, ALogP 4.03, HBA 8, HBD 1, PSA 78.01, QED 0.5
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCOCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: HNBGTUDKVGYLJJ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 519.05, ALogP 4.11, HBA 8, HBD 1, PSA 84, QED 0.51
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: LNSHRRIZLHPDEU-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.46, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: DSWIMSKPKNDUFL-QWHCGFSZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 365.44, ALogP 2.48, HBA 6, HBD 5, PSA 134.74, QED 0.47
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: QYUNZLTYDOGJCE-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.44, ALogP 0.98, HBA 10, HBD 4, PSA 162.55, QED 0.48
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Competitive binding affinity to human SYK
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2[nH]ccc12
InChIKey: PSQMUQFRXXYSAM-SMDDNHRTSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: ZACSPUGCHCKXGT-UONOGXRCSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 365.44, ALogP 2.48, HBA 6, HBD 5, PSA 134.74, QED 0.47
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCCF
InChIKey: XHNQQEONWOZBRI-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 243.71, ALogP 2.75, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNIAWGCBQVLINM-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 221.27, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): COC(=O)N[C@]12CC3CC(C1)C[C@](c1cc(O)c4c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]41)(C3)C2
InChIKey: RMRPPULJEONUHI-KCRMERNJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 455.6, ALogP 4.75, HBA 5, HBD 3, PSA 88.02, QED 0.6
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](C#N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GJLVVEJNRSZPHK-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 407.55, ALogP 5.17, HBA 4, HBD 2, PSA 73.48, QED 0.67
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ODWGEFARDASKGE-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes incubated for 15 mins
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 439.62, ALogP 5.5, HBA 5, HBD 2, PSA 62.05, QED 0.47
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=[N+]=[N-])(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: KTNCCROPHUIBHH-DYFWBJGBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 423.56, ALogP 5.71, HBA 4, HBD 2, PSA 98.45, QED 0.36
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CC#N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GLVPPVKRJRPLAK-IWNUDGPCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 421.58, ALogP 5.56, HBA 4, HBD 2, PSA 73.48, QED 0.66
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CN=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: JGIIYHSPDBHDIX-MGLSJTDTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.65, ALogP 5.75, HBA 5, HBD 2, PSA 62.05, QED 0.45
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CN=[N+]=[N-])(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: NVPHKWABHSTCKM-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 60 mins
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 437.58, ALogP 5.96, HBA 4, HBD 2, PSA 98.45, QED 0.35
Compound (SMILES): O=C1NCCc2ccc(Cl)cc21
InChIKey: NMZRTRAYSHQMPR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 181.62, ALogP 1.63, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): CCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: SXHSRMMHMDZHGC-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.2, ALogP 1.58, HBA 4, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): CCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WLCVFPZABWBOOK-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 280.36, ALogP 3.92, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: UFFHNXJFDUUVLB-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 308.42, ALogP 4.7, HBA 4, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: QZRBZICRAFMUAQ-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M385
Assay: Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.47, ALogP 5.48, HBA 4, HBD 2, PSA 74.6, QED 0.34