lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cc1
InChIKey: PYWFANCSAVFFLU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.59, ALogP 2.46, HBA 12, HBD 2, PSA 143.65, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C4CCCC4)c3n2)cc1
InChIKey: CHIAYMWNEKVCTH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.63, ALogP 3, HBA 12, HBD 2, PSA 143.65, QED 0.24
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21
InChIKey: LHUYFNVIMYCDID-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.56, ALogP 1.48, HBA 12, HBD 3, PSA 160.44, QED 0.19
Compound (SMILES): CC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc21
InChIKey: SESHPLZYGKLVQO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.58, ALogP 2.04, HBA 12, HBD 3, PSA 160.44, QED 0.19
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C1CCCC1)c1ncc(C(=O)NO)cn1
InChIKey: DZTRXWBNYFRNIH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544.62, ALogP 2.57, HBA 12, HBD 3, PSA 160.44, QED 0.18
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: JZOAUZSYKPVSHN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 28.42 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.53, ALogP 0.27, HBA 14, HBD 3, PSA 186.22, QED 0.23
Compound (SMILES): CC(C)n1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIKey: PABZOVIMTKKTIE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.56, ALogP 0.83, HBA 14, HBD 3, PSA 186.22, QED 0.23
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C1CCCC1)c1ncc(C(=O)NO)cn1
InChIKey: KDECPYCPIFHUDF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.6, ALogP 1.36, HBA 14, HBD 3, PSA 186.22, QED 0.22
Compound (SMILES): CCn1c(CN(C)c2ncc(C(=O)NO)cn2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21
InChIKey: HRQLYROXNVFZLK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.55, ALogP 1.3, HBA 13, HBD 2, PSA 156.54, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)cn1
InChIKey: GPTFICRJKMSGCC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 534.58, ALogP 1.86, HBA 13, HBD 2, PSA 156.54, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C4CCCC4)c3n2)cn1
InChIKey: JQQZLJTUVRLOKB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 560.62, ALogP 2.39, HBA 13, HBD 2, PSA 156.54, QED 0.24
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccc(N(C)C)cc7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: BIAFKPZJIOCNAB-FUFFYMHYSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06686
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 912.13, ALogP 4.33, HBA 15, HBD 6, PSA 206.3, QED 0.15
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: OJIQEAIHEGJBFE-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to human CDK8 (1 to 464 residues)/cyclin C (1 to 283 residues) by reporter probe displacement assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: VYWUTAQQVFMHBW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Binding affinity to human CDK8 (1 to 464 residues)/cyclin C (1 to 283 residues) by reporter probe displacement assay
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 86.27, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 4.65 nM (pChEMBL 8.329999923706055)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged human recombinant HDAC3/NCOR2 (395 to 489 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3n2)C1
InChIKey: OJIQEAIHEGJBFE-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 residues)/cyclin C (1 to 283 residues) by reporter probe displacement assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 414.47, ALogP 2.75, HBA 7, HBD 1, PSA 99.16, QED 0.55
Compound (SMILES): COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIKey: VYWUTAQQVFMHBW-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK19 (1 to 502 residues)/cyclin C (1 to 283 residues) by reporter probe displacement assay
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 413.48, ALogP 3.36, HBA 6, HBD 1, PSA 86.27, QED 0.55
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15291
Assay: Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-SUMO-fused ASH2L/RBBP5/WDR5 (23 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 pLyss codon (+) assessed as decrease in methylation of Lys4 residue of histone H3 10-residue peptide using [3H]-S-adenosylmethionine as methyl donor preincubated for 2 to 5 mins with ASH2L/RBBP5/WDR5 followed by MLL1 addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15291
Assay: Inhibition of recombinant MLL1 (unknown origin) interaction with recombinant ASH2L/RBBP5/WDR5 (unknown origin) assessed as decrease in histone methylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL3
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL3
Assay: Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-SUMO-fused ASH2L/RBBP5/WDR5 (23 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 pLyss codon (+) assessed as decrease in methylation of Lys4 residue of histone H3 10-residue peptide using [3H]-S-adenosylmethionine as methyl donor preincubated for 2 to 5 mins with ASH2L/RBBP5/WDR5 followed by MLL1 addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL3
Assay: Inhibition of recombinant MLL1 (unknown origin) interaction with recombinant ASH2L/RBBP5/WDR5 (unknown origin) assessed as decrease in histone methylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q03164
Assay: Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferase activity (unknown origin) by AlphaScreen assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q03164
Assay: Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-SUMO-fused ASH2L/RBBP5/WDR5 (23 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 pLyss codon (+) assessed as decrease in methylation of Lys4 residue of histone H3 10-residue peptide using [3H]-S-adenosylmethionine as methyl donor preincubated for 2 to 5 mins with ASH2L/RBBP5/WDR5 followed by MLL1 addition measured after 30 mins by scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: MLL1/ASH2L/RBBP5/WDR5 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q03164
Assay: Inhibition of recombinant MLL1 (unknown origin) interaction with recombinant ASH2L/RBBP5/WDR5 (unknown origin) assessed as decrease in histone methylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): Cc1cnc(Nc2cccc3[nH]ncc23)c(-c2nc(C)nc(N)n2)c1
InChIKey: VCCLHTSYDWHKNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.37, ALogP 2.75, HBA 7, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): CCOc1ccc(Nc2ncccc2-c2nc(C)nc(N)n2)cn1
InChIKey: FDFKXEWPSUOWJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 14240 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.36, ALogP 2.36, HBA 8, HBD 2, PSA 111.73, QED 0.74
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2ccc(N)nc2)n1
InChIKey: DSHFVUUZLLIWDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 5953 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.32, ALogP 1.55, HBA 8, HBD 3, PSA 128.52, QED 0.66
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(Cl)n2)cc1.COc1ccc(CNc2nc(C)nc(Cl)n2)cc1.Cc1nc(Cl)nc(Cl)n1.Clc1nc(Cl)nc(Cl)n1
InChIKey: YONWNOLZBXYSRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 997.99
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2ccc(Cl)nc2)n1
InChIKey: SCHQEVQRKJLPDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.75, ALogP 2.62, HBA 7, HBD 2, PSA 102.5, QED 0.72
Compound (SMILES): Cc1nc(-c2cc(Cl)cnc2Nc2cccc3[nH]ncc23)c2nc[nH]c2n1
InChIKey: TYTGKNXLOWKMKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.81, ALogP 4, HBA 6, HBD 3, PSA 108.06, QED 0.44
Compound (SMILES): Cc1nc(-c2cc(Br)cnc2Nc2cccc3[nH]ncc23)c2nc[nH]c2n1
InChIKey: UHGPBSAKCIJMHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.26, ALogP 4.11, HBA 6, HBD 3, PSA 108.06, QED 0.4
Compound (SMILES): Cc1nc(-c2cc(C(F)(F)F)cnc2Nc2cccc3[nH]ncc23)c2nc[nH]c2n1
InChIKey: FYIOSJUBTKSKCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.36, ALogP 4.36, HBA 6, HBD 3, PSA 108.06, QED 0.41
Compound (SMILES): COc1ncc(Nc2ncccc2-c2nc(C)nc3[nH]cnc23)cn1
InChIKey: PWOIIPWGSDSNOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.34, ALogP 2.27, HBA 8, HBD 2, PSA 114.39, QED 0.58
Compound (SMILES): COc1ccc(COCc2cnc(Nc3cccc4[nH]ccc34)c(-c3nc(C)nc4[nH]cnc34)c2)cc1
InChIKey: FUNSNPXGCRBIGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.56, ALogP 5.67, HBA 7, HBD 3, PSA 113.63, QED 0.25
Compound (SMILES): Cc1nc(-c2cc(CO)cnc2Nc2cccc3[nH]ncc23)c2nc[nH]c2n1
InChIKey: WWZQMWJGKGAIBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 2752 nM (pChEMBL 5.559999942779541)
Descriptors: MW 372.39, ALogP 2.84, HBA 7, HBD 4, PSA 128.29, QED 0.38
Compound (SMILES): C=Cc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc3[nH]cnc23)c1
InChIKey: ZXCWJCSMZLCWSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 3.51, HBA 7, HBD 2, PSA 101.5, QED 0.56
Compound (SMILES): CCc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc3[nH]cnc23)c1
InChIKey: SGKLQRMBLCSNCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.41, ALogP 3.43, HBA 7, HBD 2, PSA 101.5, QED 0.56
Compound (SMILES): COc1ccc(Nc2ncc(CCO)cc2-c2nc(C)nc3[nH]cnc23)cn1
InChIKey: PFEQTXMFFPPYOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 377.41, ALogP 2.41, HBA 8, HBD 3, PSA 121.73, QED 0.47
Compound (SMILES): COc1ccc(Nc2ncc(CO)cc2-c2nc(C)nc3[nH]cnc23)cn1
InChIKey: OFIJGDSZAPCHLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 363.38, ALogP 2.36, HBA 8, HBD 3, PSA 121.73, QED 0.49
Compound (SMILES): COc1ccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)cc1
InChIKey: XKBBPJOXPAOMEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 468.52, ALogP 4.49, HBA 9, HBD 3, PSA 122.76, QED 0.3
Compound (SMILES): COc1cccc(NCc2cnc(Nc3ccc(OC)nc3)c(-c3nc(C)nc4[nH]cnc34)c2)c1
InChIKey: GLNPOMGJVXWZDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.52, ALogP 4.49, HBA 9, HBD 3, PSA 122.76, QED 0.3
Compound (SMILES): Cc1cccnc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIKey: BSHDQLRMKWLEMZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.54, ALogP 2.09, HBA 7, HBD 1, PSA 91.48, QED 0.64
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CC[C@H](F)C3)nc2)c1)C(=O)CN
InChIKey: RYSDLCBJBNSEBB-INIZCTEOSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 343.41, ALogP 1.61, HBA 5, HBD 1, PSA 75.35, QED 0.89
Compound (SMILES): Cc1cc(/C=C/C(=O)O)cnc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIKey: NSGJXPYAUQEKJI-VOTSOKGWSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 501.59, ALogP 2.19, HBA 8, HBD 2, PSA 128.78, QED 0.45
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCN(c4ncc(C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN
InChIKey: HVFQMJRWGAYEDA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.97, ALogP 2.13, HBA 8, HBD 2, PSA 128.78, QED 0.51
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCN(c4ncc(/C=C/C(=O)O)cc4Cl)CC3)nc2)c1)C(=O)CN
InChIKey: YXCRNARDXLZNKT-AATRIKPKSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 522.01, ALogP 2.53, HBA 8, HBD 2, PSA 128.78, QED 0.43
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCC(N4CCOCC4)CC3)nc2)c1)C(=O)CN
InChIKey: JZLYMSBLQYUVNQ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.55, ALogP 1.36, HBA 7, HBD 1, PSA 87.82, QED 0.75
Compound (SMILES): Cc1cc(CCC(=O)O)cnc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIKey: QDGSBIRQNOGSOH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 503.61, ALogP 2.11, HBA 8, HBD 2, PSA 128.78, QED 0.45
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1)C(=O)CN
InChIKey: WLDMGLVKOTVKCB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 341.42, ALogP 0.9, HBA 6, HBD 1, PSA 84.58, QED 0.87
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCCC3)nc2)c1)C(=O)CN
InChIKey: MHCITKVCMSLMJK-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 325.42, ALogP 1.66, HBA 5, HBD 1, PSA 75.35, QED 0.9
Compound (SMILES): C[C@@H]1CN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)C[C@H](C)O1
InChIKey: DXHATKDTFCBJTO-GASCZTMLSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 369.47, ALogP 1.67, HBA 6, HBD 1, PSA 84.58, QED 0.86
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCOC(CO)C3)nc2)c1)C(=O)CN
InChIKey: UYJLLJSCJALZRB-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.44, ALogP 0.26, HBA 7, HBD 2, PSA 104.81, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3cccc(CN(C)C(=O)CN)c3)cn2)C[C@H](C)O1
InChIKey: LXVCULZUKZONSR-IYBDPMFKSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 368.48, ALogP 2.28, HBA 5, HBD 1, PSA 71.69, QED 0.88
Compound (SMILES): CN(Cc1cccc(-c2cnc(N3CCC(O)CC3)nc2)c1)C(=O)CN
InChIKey: VBOFEELDRIJUQG-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 355.44, ALogP 1.02, HBA 6, HBD 2, PSA 95.58, QED 0.83
Compound (SMILES): Cc1ncccc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIKey: PLWDSDJULQTDIW-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition Assay: A rat VAP-enzyme 1 (SSAO) activity was measured by a radiochemistry-enzymatic assay using 14C-benzylamine as an artificial substrate. An enzyme suspension prepared from CHO (Chinese Hamster Ovary) cells stably expressing a rat VAP-enzyme 1 (SSAO) was preincubated with the compound of the present invention in a 96-well microplate at room temperature for 30 minutes. Subsequently, the enzyme suspension was incubated with 14C-benzylamine (a final concentration of 1×10−5 mol/L) to a final volume of 50 mL at 37° C. for 1 hour. The enzymatic reaction was stopped by the addition of 2 mol/L (50 μL) of citric acid. The oxidation products were extracted directly in a 200-μL toluene scintillator, and the radioactivity was measured with a scintillation spectrometer.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.54, ALogP 2.09, HBA 7, HBD 1, PSA 91.48, QED 0.64