lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3Cc4ccccc4[C@H]3O)nn2)cc1
InChIKey: SBBYGVNSLWBXFB-IHZBLBIESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease V82F mutant after 48 hrs by micro-titer plate assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 649.77, ALogP 3.62, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1
InChIKey: XHKGWTXTLQTTQA-TWJUONSBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease G48V mutant after 48 hrs by micro-titer plate assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 706.87, ALogP 4.69, HBA 10, HBD 3, PSA 164.98, QED 0.15
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)C(Cc1ccccc1)N(C(=O)OC)[C@H]1CCC(=O)N1)S(=O)(=O)c1cccc2ncsc12
InChIKey: GUJUZLBRSNYDQP-HKXBCVAQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to HIV1 protease I54V mutant
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.75, ALogP 3.61, HBA 8, HBD 2, PSA 129.14, QED 0.33
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FYSHMMQVBJOBQL-GXDHUFHOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: ZLXXFCBZQVBEGW-GXDHUFHOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: VGOFKXDIEPLVHO-ZRDIBKRKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MOSIWAHMPGPLCK-NTEUORMPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DLBFXZAEMBXDEC-NTEUORMPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: NHZDSMGJVGSQFC-FMIVXFBMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HXGKLYGSHKDZBI-MDWZMJQESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: WDGBCCRYXXLKOI-MDWZMJQESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: MHCMIDALKUWNCA-DHZHZOJOSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PMFOXZVNMQLVKT-LFIBNONCSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 20090 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.45, ALogP 2.66, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: FCYSNJANGIWNSL-LFIBNONCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.45, ALogP 2.66, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCCCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FCRUJYDVTBVQOD-GHRIWEEISA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 402.47, ALogP 3.05, HBA 6, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): CCCCOC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DYGQAEBFAYNYOG-GHRIWEEISA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 33210 nM (pChEMBL 4.480000019073486)
Descriptors: MW 402.47, ALogP 3.05, HBA 6, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21
InChIKey: VPJXPDLMACOGIZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.91, ALogP 2.98, HBA 6, HBD 2, PSA 89.07, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl
InChIKey: SWJLGRBJIPSPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 349.8, ALogP 2.22, HBA 5, HBD 1, PSA 95.05, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)Cn2cnc3ccccc32)c1
InChIKey: XGDKZWDANQETLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.35, ALogP 1.57, HBA 5, HBD 1, PSA 95.05, QED 0.74
Compound (SMILES): CCCSc1c(F)c(F)c(S(N)(=O)=O)c(NC2CCCCCCC2)c1F
InChIKey: KXHWJJLARFHTQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 by fluorescence-based thermal shift assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 410.53, ALogP 4.78, HBA 4, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CNc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.42, ALogP 1.81, HBA 5, HBD 2, PSA 106.33, QED 0.71
Compound (SMILES): CC(C)(C)Nc1c(F)c(S(N)(=O)=O)c(F)c(F)c1S(=O)(=O)CCc1ccccc1
InChIKey: CJDUPRNCZCQKOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based thermal shift assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 450.5, ALogP 2.98, HBA 5, HBD 2, PSA 106.33, QED 0.66
Compound (SMILES): COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(N)(=O)=O)cc1
InChIKey: QHALTIVQQSUKFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 364.32, ALogP 2.51, HBA 4, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): Cc1[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
InChIKey: BOOROEDYUBEHOH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.56, ALogP 2.82, HBA 7, HBD 3, PSA 129.47, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2cccc4ccccc24)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZJNBTZRRUMSOPS-NQIWTSOKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 4123.96
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2cccc4ccccc24)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LLCJMXUOUAGOJT-NNNUVSCKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 4107.96
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: AONTVBFGKYHVMG-UVQARLOGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4084.92
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: TWMQZRRRRZWVGV-IXZYVUGMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 4157.03
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1cccc4ccccc14)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC2=O
InChIKey: DCMQCUNWFWGVDN-LSFGJFRFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 4157.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c4ccccc24)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QGBRRVAPLAABGA-PFPFSGNYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 4096.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BENAISSLCJROOE-CYKKEKOVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 4160.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4cc5ccccc5[nH]4)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ONNGJTYPNIINLE-UOZCUAPTSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4103.92
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RCPXNDYGDIWIIH-PHGCRLBGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4104.96
Compound (SMILES): CCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC
InChIKey: PABMYTICQCKZAG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRalpha using poly[Glu,Tyr]4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 2.35, HBA 8, HBD 2, PSA 116.76, QED 0.48
Compound (SMILES): CCOC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OCC
InChIKey: PSICWGWNIOOULV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.41, ALogP 2.2, HBA 10, HBD 2, PSA 140.13, QED 0.46
Compound (SMILES): Nc1nc2cc(-c3nn(CC4OCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: JSPBEUDGGZHEMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 353.34, ALogP 1.17, HBA 10, HBD 2, PSA 140.13, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: VWANWFMHXJKMFY-PHGCRLBGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 4045.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LONCXOHJDPUEJD-GCXVJTNJSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 4145.02
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: XINCOPAGFDEGQZ-WOCWBQIVSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 4173.04
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: SUSKVVDWHULAAP-DSIWUQKISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4046.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: ZVMCGNXPJMHLAT-DSIWUQKISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4105.9
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC2=O
InChIKey: WNNMUDVPSLVEAV-MIVUJJEESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4089.85
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC2=O
InChIKey: VGHUQOPCSXOUJD-GDCYEXNISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4074.84
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](Cc4ccccc4)C(N)=O)C(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC2=O
InChIKey: MHBIVXGTRINGBZ-GDCYEXNISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4075.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: KQMXRQQDPACMRM-PVMFBFNOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4074.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccn4)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: SKQUCWIXMWXCIE-BITKNNNISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 4065.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN/C(=N/C)NC)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FYISQNWWCJCJBP-QTUWYBHWSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4101.95
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MIOZPPVHYXVEIY-PCOZCLGDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4073.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZGWFPYHTAGTHNT-VVNVTDAASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4060.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: WRIRITPBFYZFNI-HTFUMWKFSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4073.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JLNQRKKMVFIJIG-YNJRXQHZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4115.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RSVKRFJKRDUBHP-DFWGYUQTSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 3958.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: GUMIVJFWYYSBKF-PVMFBFNOSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 4074.88
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CN(C)CC(C)C)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: GHEKPOPATTZHPU-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1PR5 (unknown origin)
Measurement: EC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 530.69, ALogP 3.58, HBA 9, HBD 3, PSA 120.95, QED 0.31
Compound (SMILES): Fc1ccc(-c2cnc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1
InChIKey: XQEJWZGYFBXKIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of recombinant TYRO3 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.34, ALogP 4.01, HBA 6, HBD 0, PSA 68.86, QED 0.46
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccco3)nc(N)c2n1
InChIKey: AQMYJLYXFKJXMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as suppression of CCPA-mediated inhibition of cAMP level by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)c3nn(Cc4ccccc4)cc3n2)o1
InChIKey: WXADNPIZOQQAEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 10.91 nM (pChEMBL 7.960000038146973)
Descriptors: MW 305.34, ALogP 3.03, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccccc1Cn1cc2nc(-c3ccc(C)o3)nc(N)c2n1
InChIKey: ISSQUAKPAHUUNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated cAMP level preincubated for 10 mins followed by NECA stimulation by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc3nc(-c4ccc(C)o4)nc(N)c3n2)c1
InChIKey: TWUUVOAFXFRSQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as suppression of CCPA-mediated inhibition of cAMP level by scintillation counting method in presence of [3H]-cyclic AMP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 335.37, ALogP 3.03, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1cccc2ccccc12
InChIKey: ZBEAXZAFQYRZBS-YJIIWGRFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at DOR in CD1 mouse vas deferens assessed as reduction in DPDPE-induced inhibition of EFS-evoked contractions incubated for 60 mins
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.55, ALogP 5.1, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): N#C[C@@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-POYBYMJQSA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Positive allosteric modulation of GluN1/GluN2C NMDAR (unknown origin) expressed in Dox-inducible cells by BD calcium indicator dye based-fluorescence analysis in presence of glutamate/glycine
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F
InChIKey: UKGROMSNWKWCLS-HJPURHCSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 477.53, ALogP 2.55, HBA 8, HBD 2, PSA 118.23, QED 0.59
Compound (SMILES): COC(Cn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21)OC
InChIKey: VEXIODYWKRBZER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using (poly [Glu, Tyr] 4:1) as substrate assessed as incorporation of 33P in substrate by [gamma33P] ATP-based kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 355.36, ALogP 1.42, HBA 10, HBD 2, PSA 140.13, QED 0.51
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCC4)c4ncnc(N)c34)ccc2o1
InChIKey: GUFVTKTWKYLOQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 349.4, ALogP 2.99, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCCO4)c4ncnc(N)c34)ccc2o1
InChIKey: NIIYHUNRXQLMBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 351.37, ALogP 1.98, HBA 9, HBD 2, PSA 130.9, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2cncnc21
InChIKey: CSEOONOVPLSZSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 294.32, ALogP 2.8, HBA 7, HBD 1, PSA 95.65, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MRHRACKJKBOJEI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubated for 90 mins followed by BML-KI176 addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.39, ALogP 3.73, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccccc1
InChIKey: IGVRDNCZCPXENL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 273.29, ALogP 2.39, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccccc1
InChIKey: UHPAFPKCOMSYMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Enzyme Assay: To check the B-Raf kinase inhibitory activity of the compounds of the present invention, the following experiments were conducted.(1) Serial Signaling: 20 ul of diluting solvent (20 mM MOPS, pH 7.2, 25 mM Î²-glycerol phosphate, 5 mM EGTA, 1 mM sodium orthovanadate, 1 mM dithiothreitol) and 10 ul of Mg/ATP mixed solution (500 uM ATP, 75 mM magnesium chloride) were added into a centrifuge tube, the derivative compound of Formula 1 was added or the compounds of the Examples were not added as a control group, and then 1 ng of activated B-Raf, 0.4 ng of inactivated MEK1, and 1 ug of inactivated MAPK2 were added. The solutions in the tube were collected on the bottom via centrifugation and were reacted at 30° C. for 30 minutes. After taking 4 ul of the mixed solution, the test proceeded to the next step.(2) Phosphorylation of Matrix Protein MBP by MAPK2: 10 ul of diluting solvent, 20 ug of MBP used as a matrix.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.47, ALogP 4.24, HBA 7, HBD 3, PSA 125.55, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1cccnc1
InChIKey: JTESGLUEGOKQOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Enzyme Assay: To check the B-Raf kinase inhibitory activity of the compounds of the present invention, the following experiments were conducted.(1) Serial Signaling: 20 ul of diluting solvent (20 mM MOPS, pH 7.2, 25 mM Î²-glycerol phosphate, 5 mM EGTA, 1 mM sodium orthovanadate, 1 mM dithiothreitol) and 10 ul of Mg/ATP mixed solution (500 uM ATP, 75 mM magnesium chloride) were added into a centrifuge tube, the derivative compound of Formula 1 was added or the compounds of the Examples were not added as a control group, and then 1 ng of activated B-Raf, 0.4 ng of inactivated MEK1, and 1 ug of inactivated MAPK2 were added. The solutions in the tube were collected on the bottom via centrifugation and were reacted at 30° C. for 30 minutes. After taking 4 ul of the mixed solution, the test proceeded to the next step.(2) Phosphorylation of Matrix Protein MBP by MAPK2: 10 ul of diluting solvent, 20 ug of MBP used as a matrix.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.46, ALogP 3.63, HBA 8, HBD 3, PSA 138.44, QED 0.33